suppmat_1771. 1377KB Jun 05 2011 09:30:57 PM
Table S1. Deprotonated hydrogen-bonded complexes
FH
H2O
NH3
HCl
H2S
PH3
F-(HF)
F-(H2O)
F-(NH3)
Cl-(HF)
SH-(HF)
H2P-(HF)
OH-(H2O)
OH-(NH3)
Cl-(H2O)
SH-(H2O)
H2P-(H2O)
NH3
Cl-(NH3)
SH-(NH3)
H2P-(NH3)
HCl
Cl-(HCl)
Cl-(H2S)
Cl-(PH3)
SH-(H2S)
SH-(PH3)
FH
H2O
OH-(H2O)2
H2S
H2P-(PH3)
PH3
1
Table S2. Intermolecular interaction energies (-∆En-1,n) of F-(HF) (kcal/mol)a
a
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
43.4(41.2)
42.4(39.7)
43.6(41.1)
43.6(41.1)
aug-cc-pVTZ
44.5(42.9)
43.6(41.8)
44.7(43.0)
44.8(43.1)
aug-cc-pVQZ
44.2(43.1)
43.2(42.2)
44.4(43.5)
44.4(43.5)
aug-cc-pV5Z
43.9(43.4)
42.9(42.5)
44.1(43.7)
44.2(43.8)
CBS limit
43.5(43.4)
42.4(42.6)
43.7(43.8)
43.8(43.9)
d-aug-cc-pVDZ
43.6(41.1)
42.5(39.6)
43.8(41.0)
43.9(41.1)
d-aug-cc-pVTZ
44.9(42.9)
43.9(41.8)
45.1(43.0)
45.2(43.1)
d-aug-cc-pVQZ
44.3(43.1)
43.2(42.2)
44.4(43.4)
44.5(43.5)
CBS limit
43.2(43.0)
42.0(42.4)
43.2(43.6)
43.3(43.7)
Counterpoise-corrected values are in parentheses.
2
Table S3. BSSE values for F-(HF) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
2.2
2.7
2.5
2.5
aug-cc-pVTZ
1.6
1.8
1.7
1.7
aug-cc-pVQZ
1.1
1.0
0.9
0.9
aug-cc-pV5Z
0.5
0.4
0.4
0.4
CBS limit
0.1
-0.2
-0.1
-0.1
d-aug-cc-pVDZ
2.5
2.9
2.8
2.8
d-aug-cc-pVTZ
2.0
2.1
2.1
2.1
d-aug-cc-pVQZ
1.2
1.0
1.0
1.0
CBS limit
0.2
-0.4
-0.4
-0.4
3
QCISD(T)
CCSD(T)
Table S4. Intermolecular interaction energies (-∆En-1,n) of F-(H2O) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
26.8(25.3)
26.2(24.3)
27.0(25.2)
27.1(25.3)
aug-cc-pVTZ
27.5(26.4)
27.0(25.8)
27.7(26.6)
27.8(26.7)
aug-cc-pVQZ
27.4(26.7)
26.8(26.1)
27.6(27.0)
27.6(27.0)
aug-cc-pV5Z
27.2(26.8)
26.6(26.3)
CBS limit
27.0(26.9)
26.3(26.3)
27.3(27.3)
27.2(27.2)
d-aug-cc-pVDZ
27.0(25.3)
26.2(24.2)
27.2(25.3)
27.2(25.3)
d-aug-cc-pVTZ
27.8(26.5)
27.1(25.8)
27.9(26.6)
28.0(26.7)
4
Table S5. BSSE values for F-(H2O) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.5
1.9
1.8
1.8
aug-cc-pVTZ
1.1
1.2
1.1
1.1
aug-cc-pVQZ
0.7
0.7
0.6
0.6
aug-cc-pV5Z
0.4
0.3
CBS limit
0.1
0.0
0.0
0.0
d-aug-cc-pVDZ
1.7
2.0
1.9
1.9
d-aug-cc-pVTZ
1.3
1.3
1.3
1.3
5
QCISD(T)
CCSD(T)
Table S6. Intermolecular interaction energies (-∆En-1,n) of F-(NH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
16.1(14.9)
16.1(14.6)
16.6(15.2)
16.6(15.2)
aug-cc-pVTZ
16.4(15.6)
16.3(15.4)
16.8(16.0)
16.8(16.0)
aug-cc-pVQZ
16.4(15.9)
16.2(15.7)
16.7(16.2)
16.7(16.2)
aug-cc-pV5Z
16.2(15.9)
16.0(15.8)
CBS limit
16.1(16.0)
15.9(16.0)
16.5(16.3)
16.5(16.3)
d-aug-cc-pVDZ
16.3(15.0)
16.0(14.5)
16.7(15.2)
16.7(15.2)
d-aug-cc-pVTZ
16.6(15.6)
16.4(15.4)
16.9(15.9)
17.0(16.0)
6
Table S7. BSSE values for F-(NH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.2
1.5
1.4
1.4
aug-cc-pVTZ
0.8
0.9
0.8
0.8
aug-cc-pVQZ
0.5
0.5
0.5
0.5
aug-cc-pV5Z
0.3
0.2
CBS limit
0.1
-0.1
0.2
0.2
d-aug-cc-pVDZ
1.3
1.5
1.5
1.5
d-aug-cc-pVTZ
1.0
1.0
1.0
1.0
7
QCISD(T)
CCSD(T)
Table S8. Intermolecular interaction energies (-∆En-1,n) of Cl-(HF) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
23.1(22.0)
23.0(21.6)
22.8(21.5)
22.8(21.5)
aug-cc-pVTZ
24.1(23.1)
24.0(23.0)
23.9(22.9)
23.8(22.8)
aug-cc-pVQZ
23.9(23.3)
23.7(23.2)
23.6(23.1)
23.5(23.0)
aug-cc-pV5Z
23.9(23.5)
23.7(23.4)
23.5(23.2)
23.5(23.2)
CBS limit
23.7(23.6)
23.4(23.4)
23.2(23.2)
23.2(23.2)
8
Table S9. BSSE values for Cl-(HF) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.1
1.4
1.3
1.3
aug-cc-pVTZ
1.0
1.0
1.0
1.0
aug-cc-pVQZ
0.6
0.5
0.5
0.5
aug-cc-pV5Z
0.4
0.3
0.3
0.3
CBS limit
0.1
0.0
0.0
0.0
9
QCISD(T)
CCSD(T)
Table S10. Intermolecular interaction energies (-∆En-1,n) of SH-(HF) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
22.6(21.3)
22.6(21.0)
22.4(20.9)
22.4(20.9)
aug-cc-pVTZ
23.3(22.3)
23.3(22.3)
23.0(22.0)
23.0(22.0)
aug-cc-pVQZ
23.0(22.4)
22.9(22.5)
22.7(22.3)
22.7(22.3)
aug-cc-pV5Z
23.0(22.6)
CBS limit
22.7(22.6)
22.2(22.5)
22.2(22.5)
22.2(22.5)
10
Table S11. BSSE values for SH-(HF) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.3
1.6
1.5
1.5
aug-cc-pVTZ
1.0
1.0
1.0
1.0
aug-cc-pVQZ
0.6
0.4
0.4
0.4
aug-cc-pV5Z
0.4
CBS limit
0.1
-0.3
-0.3
-0.3
11
QCISD(T)
CCSD(T)
Table S12. Intermolecular interaction energies (-∆En-1,n) of H2P-(HF) (kcal/mol).
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
23.2(21.7)
23.1(21.4)
22.7(21.1)
22.6(21.0)
aug-cc-pVTZ
23.6(22.7)
23.5(22.7)
23.1(22.3)
23.0(22.2)
aug-cc-pVQZ
23.4(22.8)
23.3(22.9)
aug-cc-pV5Z
23.4(23.0)
CBS limit
23.2(23.0)
23.0(23.0)
12
Table S13. BSSE values for H2P-(HF) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.5
1.7
1.6
1.6
aug-cc-pVTZ
0.9
0.8
0.8
0.8
aug-cc-pVQZ
0.6
0.4
aug-cc-pV5Z
0.4
CBS limit
0.2
0.0
13
QCISD(T)
CCSD(T)
Table S14. Intermolecular interaction energies (-∆En-1,n) of OH-(H2O)n (n=1,2)
(kcal/mol)
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
26.7(24.6)
26.1(23.6)
26.8(24.6)
26.9(24.6)
aug-cc-pVTZ
27.1(25.9)
26.5(25.1)
27.3(26.1)
27.4(26.2)
aug-cc-pVQZ
26.9(26.1)
26.2(25.5)
27.1(26.4)
27.1(26.5)
aug-cc-pV5Z
26.7(26.3)
aug-cc-pV6Z
26.6(26.4)
CBS limit
26.5(26.4)
25.7(25.8)
26.7(26.5)
26.6(26.6)
d-aug-cc-pVDZ
26.5(24.5)
25.4(23.2)
26.6(24.5)
26.5(24.4)
d-aug-cc-pVTZ
27.0(25.8)
26.1(24.9)
27.1(26.0)
27.2(26.1)
aug-cc-pVDZ
22.0(20.3)
21.9(20.0)
aug-cc-pVTZ
22.0(21.1)
aug-cc-pVQZ
21.9(21.4)
aug-cc-pV5Z
21.8(21.3)
CBS limit
21.7(21.4)
Basis set
n=1
n=2
14
22.2(20.4)
Table S15. BSSE values for OH-(H2O)n (n = 1,2) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
2.1
2.5
2.3
2.3
aug-cc-pVTZ
1.2
1.4
1.2
1.2
aug-cc-pVQZ
0.8
0.7
0.6
0.6
aug-cc-pV5Z
0.4
aug-cc-pV6Z
0.2
CBS limit
0.1
-0.1
0.2
0.0
d-aug-cc-pVDZ
2.0
2.2
2.1
2.1
d-aug-cc-pVTZ
1.2
1.2
1.1
1.1
aug-cc-pVDZ
1.7
1.9
aug-cc-pVTZ
0.9
aug-cc-pVQZ
0.5
aug-cc-pV5Z
0.5
CBS limit
0.3
n=1
n=2
15
1.8
Table S16. Intermolecular interaction energies (-∆En-1,n) of OH-(NH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
15.7(14.2)
15.6(13.7)
16.0(14.4)
16.1(14.5)
aug-cc-pVTZ
15.6(14.8)
15.4(14.4)
16.0(15.2)
16.0(15.2)
aug-cc-pVQZ
15.5(15.0)
15.2(14.7)
15.8(15.4)
15.9(15.5)
aug-cc-pV5Z
15.3(15.0)
CBS limit
15.2(15.1)
15.0(15.0)
15.5(15.5)
15.8(15.8)
d-aug-cc-pVDZ
15.5(14.1)
15.0(13.4)
15.9(14.4)
15.8(14.3)
d-aug-cc-pVTZ
15.5(14.7)
15.1(14.3)
15.8(15.1)
15.9(15.2)
16
Table S17. BSSE values for OH-(NH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.5
1.9
1.6
1.6
aug-cc-pVTZ
0.8
1.0
0.8
0.8
aug-cc-pVQZ
0.5
0.5
0.4
0.4
aug-cc-pV5Z
0.3
CBS limit
0.1
0.0
0.0
0.0
d-aug-cc-pVDZ
1.4
1.6
1.5
1.5
d-aug-cc-pVTZ
0.8
0.8
0.7
0.7
17
QCISD(T)
CCSD(T)
Table S18. Intermolecular interaction energies (-∆En-1,n) of Cl-(H2O) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
14.7(13.7)
14.7(13.6)
14.6(13.5)
14.6(13.5)
aug-cc-pVTZ
15.4(14.6)
15.4(14.6)
15.3(14.5)
15.2(14.4)
aug-cc-pVQZ
15.3(14.8)
15.2(14.9)
15.1(14.8)
15.0(14.7)
aug-cc-pV5Z
15.3(15.0)
CBS limit
15.2(15.1)
14.8(15.1)
14.7(15.0)
14.6(14.9)
18
Table S19. BSSE values for Cl-(H2O) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.0
1.1
1.1
1.1
aug-cc-pVTZ
0.8
0.8
0.8
0.8
aug-cc-pVQZ
0.5
0.3
0.3
0.3
aug-cc-pV5Z
0.3
CBS limit
0.1
-0.3
-0.3
-0.3
19
QCISD(T)
CCSD(T)
Table S20. Intermolecular interaction energies (-∆En-1,n) of SH-(H2O) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
15.0(13.8)
14.9(13.5)
14.8(13.4)
14.8(13.4)
aug-cc-pVTZ
15.4(14.6)
15.3(14.5)
15.2(14.4)
15.2(14.4)
aug-cc-pVQZ
15.3(14.8)
15.1(14.8)
aug-cc-pV5Z
15.2(14.9)
CBS limit
15.1(15.0)
14.8(15.1)
20
Table S21. BSSE values for SH-(H2O) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.2
1.4
1.4
1.4
aug-cc-pVTZ
0.8
0.8
0.8
0.8
aug-cc-pVQZ
0.5
0.3
aug-cc-pV5Z
0.3
CBS limit
0.1
-0.3
21
QCISD(T)
CCSD(T)
Table S22. Intermolecular interaction energies (-∆En-1,n) of H2P-(H2O) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
14.2(13.0)
14.0(12.7)
13.9(12.6)
13.8(12.5)
aug-cc-pVTZ
14.4(13.7)
14.2(13.6)
14.1(13.5)
14.0(13.4)
aug-cc-pVQZ
14.3(13.9)
14.1(13.9)
aug-cc-pV5Z
14.2(14.0)
CBS limit
14.1(14.1)
13.9(14.1)
22
Table S23. BSSE values for H2P-(H2O) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.2
1.3
1.3
1.3
aug-cc-pVTZ
0.7
0.6
0.6
0.6
aug-cc-pVQZ
0.4
0.2
aug-cc-pV5Z
0.2
CBS limit
0.0
-0.2
23
QCISD(T)
CCSD(T)
Table S24. Intermolecular interaction energies (-∆En-1,n) of Cl-(NH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
8.8(8.0)
8.8(7.8)
8.8(7.8)
8.8(7.8)
aug-cc-pVTZ
9.1(8.5)
9.1(8.5)
9.0(8.4)
9.0(8.4)
aug-cc-pVQZ
9.0(8.7)
8.9(8.6)
aug-cc-pV5Z
8.9(8.7)
CBS limit
8.8(8.8)
8.6(8.6)
24
Table S25. BSSE values for Cl-(NH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
0.8
1.0
1.0
1.0
aug-cc-pVTZ
0.6
0.6
0.6
0.6
aug-cc-pVQZ
0.3
0.3
aug-cc-pV5Z
0.2
CBS limit
0.0
0.0
25
QCISD(T)
CCSD(T)
Table S26. Intermolecular interaction energies (-∆En-1,n) of SH-(NH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
8.7(7.7)
8.7(7.5)
8.7(7.5)
8.7(7.5)
aug-cc-pVTZ
8.8(8.2)
8.7(8.1)
8.7(8.1)
8.7(8.1)
aug-cc-pVQZ
8.6(8.3)
8.5(8.3)
aug-cc-pV5Z
8.6(8.4)
CBS limit
8.5(8.5)
8.2(8.4)
26
Table S27. BSSE values for SH-(NH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.0
1.2
1.2
1.2
aug-cc-pVTZ
0.6
0.6
0.6
0.6
aug-cc-pVQZ
0.3
0.2
aug-cc-pV5Z
0.2
CBS limit
0.0
-0.2
27
QCISD(T)
CCSD(T)
Table S28. Intermolecular interaction energies (-∆En-1,n) of H2P-(NH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
7.9(6.9)
7.8(6.7)
7.8(6.8)
7.8(6.8)
aug-cc-pVTZ
7.9(7.3)
7.8(7.4)
7.7(7.3)
7.7(7.3)
aug-cc-pVQZ
7.6(7.3)
7.6(7.4)
aug-cc-pV5Z
7.7(7.5)
CBS limit
7.5(7.5)
7.3(7.4)
28
Table S29. BSSE values for H2P-(NH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.0
1.1
1.0
1.0
aug-cc-pVTZ
0.6
0.4
0.4
0.4
aug-cc-pVQZ
0.3
0.2
aug-cc-pV5Z
0.2
CBS limit
0.0
0.1
29
QCISD(T)
CCSD(T)
Table S30. Intermolecular interaction energies (-∆En-1,n) of Cl-(HCl) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
24.8(22.7)
23.2(20.7)
23.1(20.6)
23.0(20.5)
aug-cc-pVTZ
25.2(23.5)
23.8(22.0)
23.5(21.8)
23.4(21.7)
aug-cc-pVQZ
25.4(24.3)
24.0(23.2)
23.6(22.8)
23.6(22.8)
aug-cc-pV5Z
25.4(24.7)
CBS limit
25.5(25.2)
24.2(24.6)
23.7(24.0)
23.8(24.1)
30
Table S31. BSSE values for Cl-(HCl) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
2.1
2.5
2.5
2.5
aug-cc-pVTZ
1.7
1.8
1.7
1.7
aug-cc-pVQZ
1.1
0.8
0.8
0.8
aug-cc-pV5Z
0.7
CBS limit
0.3
-0.4
-0.3
-0.3
31
QCISD(T)
CCSD(T)
Table S32. Intermolecular interaction energies (-∆En-1,n) of Cl-(H2S) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
13.6(12.4)
12.9(11.4)
12.8(11.3)
12.8(11.3)
aug-cc-pVTZ
14.2(13.3)
13.6(12.6)
13.4(12.5)
13.4(12.5)
aug-cc-pVQZ
14.1(13.5)
13.5(13.1)
13.2(12.8)
13.2(12.8)
aug-cc-pV5Z
14.1(13.7)
CBS limit
14.0(13.8)
13.2(13.5)
12.8(13.0)
12.8(13.0)
32
Table S33. BSSE values for Cl-(H2S) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.2
1.5
1.5
1.5
aug-cc-pVTZ
0.9
1.0
0.9
0.9
aug-cc-pVQZ
0.6
0.4
0.4
0.4
aug-cc-pV5Z
0.4
CBS limit
0.2
-0.3
-0.2
-0.2
33
QCISD(T)
CCSD(T)
Table S34. Intermolecular interaction energies (-∆En-1,n) of Cl-(PH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
6.8(5.9)
6.7(5.6)
6.6(5.5)
6.6(5.5)
aug-cc-pVTZ
7.1(6.6)
7.0(6.5)
7.0(6.4)
6.9(6.3)
aug-cc-pVQZ
7.0(6.7)
6.9(6.7)
aug-cc-pV5Z
6.9(6.7)
CBS limit
6.8(6.7)
6.7(6.8)
34
Table S35. BSSE values for Cl-(PH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
0.9
1.1
1.1
1.1
aug-cc-pVTZ
0.5
0.5
0.6
0.6
aug-cc-pVQZ
0.3
0.2
aug-cc-pV5Z
0.2
CBS limit
0.1
-0.1
35
QCISD(T)
CCSD(T)
Table S36. Intermolecular interaction energies (-∆En-1,n) of SH-(H2S) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
14.8(12.9)
13.7(11.5)
13.5(11.3)
13.5(11.3)
aug-cc-pVTZ
15.1(13.9)
14.0(12.8)
13.7(12.5)
13.7(12.5)
aug-cc-pVQZ
15.0(14.3)
13.9(13.4)
aug-cc-pV5Z
15.0(14.5)
CBS limit
14.9(14.7)
13.7(14.0)
36
Table S37. BSSE values for SH-(H2S) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.9
2.2
2.2
2.2
aug-cc-pVTZ
1.2
1.2
1.2
1.2
aug-cc-pVQZ
0.7
0.5
aug-cc-pV5Z
0.5
CBS limit
0.2
-0.3
37
QCISD(T)
CCSD(T)
Table S38. Intermolecular interaction energies (-∆En-1,n) of SH-(PH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
6.7(5.6)
6.6(5.2)
6.5(5.2)
6.5(5.2)
aug-cc-pVTZ
6.8(6.1)
6.7(6.1)
6.6(6.0)
6.6(6.0)
aug-cc-pVQZ
6.7(6.4)
6.5(6.3)
aug-cc-pV5Z
6.6(6.4)
CBS limit
6.5(6.5)
6.2(6.4)
38
Table S39. BSSE values for SH-(PH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.1
1.4
1.3
1.3
aug-cc-pVTZ
0.7
0.6
0.6
0.6
aug-cc-pVQZ
0.3
0.2
aug-cc-pV5Z
0.2
CBS limit
0.0
-0.2
39
QCISD(T)
CCSD(T)
Table S40. Intermolecular interaction energies (-∆En-1,n) of H2P-(PH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
5.8(4.7)
5.6(4.4)
5.6(4.4)
5.6(4.4)
aug-cc-pVTZ
5.8(5.2)
5.7(5.2)
5.6(5.1)
5.5(5.0)
aug-cc-pVQZ
5.7(5.4)
5.5(5.3)
aug-cc-pV5Z
5.6(5.4)
CBS limit
5.5(5.5)
5.2(5.3)
40
Table S41. BSSE values for H2P-(PH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.1
1.2
1.2
1.2
aug-cc-pVTZ
0.6
0.5
0.5
0.5
aug-cc-pVQZ
0.3
0.2
aug-cc-pV5Z
0.2
CBS limit
0.0
-0.1
41
QCISD(T)
CCSD(T)
45
M P2
44
43
M P 2 (C P )
42
41
40
39
38
37
36
35
D
T
Q
45
5
M P4
44
43
CBS
M P2
M P 2 (C P )
M P 4 (C P )
42
41
40
39
38
37
36
35
D
T
Q
5
45
CBS
MQ PC2IS D (T)
44
43
P ) (C P )
QM CP 2IS (C
D (T)
42
41
40
39
38
37
36
35
D
T
Q
5
45
CBS
MC PC 2S D (T)
44
43
CM CP S2 D(C(T)
P )(C P )
42
41
40
39
38
37
36
35
D
T
Q
5
CBS
Fig S1 Calculated intermolecular interaction energies of F-(HF) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
42
45
M P2
44
43
M P 2 (C P ),Q C ISD (T) (C P ),C C SD (T) (C P )
M P 2 (C P )
42
41
M P 4 (C P )
40
39
38
37
36
35
D
T
Q
5
CBS
Fig S2 The counterpoise-uncorrected intermolecular interaction
energies of F-(HF)
evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2, QCISD(T)
and CCSD(T) levels.
43
30
M P2
29
28
M P2
M P 2 (C P )
27
26
M P 2 (C P )
25
24
23
22
21
20
D
T
Q
5
30
CBS
M P2
29
28
M P4
27
26
M P 2 (C P )
M P 4 (C P )
25
24
23
22
21
20
D
T
Q
30
5
CBS
M P2
29
28
Q C ISD (T)
M P 2 (C P )
27
26
Q C ISD (T) (C P )
25
24
23
22
21
20
D
T
Q
30
CBS
M P2
C C S D (T)
29
28
M P 2 (C P )
27
26
C C SD (T) (C P )
25
24
23
22
21
20
D
T
Q
CBS
Fig S3 Calculated intermolecular interaction energies of F-(H2O) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
44
30
M P2
29
28
M P2
M P 2 (C P )
27
26
M P 2 (C P ),Q C IS D (T),C C S D (T)
M P 4 (C P )
M P 2 (C P )
25
24
23
22
21
20
D
T
Q
5
CBS
Fig S4 The counterpoise-uncorrected intermolecular interaction energies of F-(H2O)
evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2, QCISD(T)
and CCSD(T) levels.
45
20
M P2
19
18
M P2
17
16
15
14
M P 2 (C P )
M P 2 (C P )
13
12
11
10
D
T
Q
5
20
CBS
M P2
19
18
M P4
17
16
15
14
M P 2 (C P )
M P 4(C P )
13
12
11
10
D
T
Q
20
5
CBS
M P2
19
18
Q C ISD (T)
M P 2 (C P )
17
16
15
14
Q C ISD (T) (C P )
13
12
11
10
D
T
Q
20
CBS
M P2
19
18
C C S D (T)M P 2 (C P )
17
16
15
14
C C S D (T) (C P )
13
12
11
10
D
T
Q
CBS
Fig S5 Calculated intermolecular interaction energies of F-(NH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
46
20
M P2
19
18
M P2
17
16
M P 2 (C P )
M P 2 (C P ),M P 4 (C P ),Q C IS D (T) (C P ),C C S D (T) (C P )
15
14
M P 2 (C P )
13
12
11
10
D
T
Q
5
CBS
Fig S6 The counterpoise-uncorrected intermolecular interaction energies of F-(NH3)
evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2, MP4,
QCISD(T) and CCSD(T) levels.
47
30
M P2
29
28
M P 2 (C P )
27
26
M P2
25
24
23
22
M P 2 (C P )
21
20
D
T
Q
5
30
CBS
M P2
29
28
M P 2 (C P )
27
26
M P4
25
24
23
22
M P 4 (C P )
21
20
D
T
Q
5
30
CBS
M P2
29
28
M P 2 (C P )
27
26
25
24
Q C IS D (T)
23
22
Q C IS D (T) (C P )
21
20
D
T
Q
5
30
CBS
M P2
29
28
M P 2 (C P )
27
26
25
24
C C SD (T)
23
22
C C ISD (T) (C P )
21
20
D
T
Q
5
CBS
Fig S7 Calculated intermolecular interaction energies of Cl-(HF) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
48
30
M P2
29
28
M P 2 (C P )
27
26
M P2
25
24
23
22
M P 2 (C P ),M P 4 (C P )
Q C ISD (T) (C P ),C C S D (T) (C P )
M P 2 (C P )
21
20
D
T
Q
5
CBS
Fig S8 The counterpoise-uncorrected intermolecular interaction
energies of Cl-(HF)
evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2, MP4,
QCISD(T) and CCSD(T) levels.
49
30
M P2
29
28
M P 2 (C P )
27
26
25
24
M P2
23
22
M P 2 (C P )
21
20
D
T
Q
5
30
CBS
M P2
29
28
M P 2 (C P )
27
26
25
24
M P4
23
22
M P 4 (C P )
21
20
D
T
Q
30
CBS
M P2
29
28
M P 2 (C P )
27
26
25
24
Q C IS D (T)
23
22
Q C IS D (T) (C P )
21
20
D
T
Q
30
CBS
M P2
29
28
M P 2 (C P )
27
26
25
24
C C S D (T)
23
22
C C S D (T) (C P )
21
20
D
T
Q
CBS
Fig S9 Calculated intermolecular interaction energies of SH-(HF) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
50
30
M P2
29
28
M P 2 (C P )
27
26
25
24
M P2
23
22
M P 2 (C P ),M P 4 (C P ),
Q C IS D (T) (C P ),C C S D (T) (C P )
M P 2 (C P )
21
20
D
T
Q
5
CBS
Fig S10 The counterpoise-uncorrected intermolecular interaction
energies of
SH (HF) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2,
MP4, QCISD(T) and CCSD(T) levels.
51
30
M P2
29
28
M P 2 (C P )
27
26
25
24
M P2
23
22
M P 2 (C P )
21
20
D
T
Q
5
30
CBS
M P2
29
28
M P 2 (C P )
27
26
25
24
M P4
23
22
M P 4 (C P )
21
20
D
T
Q
CBS
Fig S11 Calculated intermolecular interaction energies of H2P-(HF) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
52
30
M P2
29
28
M P 2 (C P )
27
26
25
24
M P2
M P 2 (C P ),M P 4 (C P )
23
22
M P 2 (C P )
21
20
D
T
Q
5
CBS
Fig S12 The counterpoise-uncorrected intermolecular interaction
energies of
H2P (HF) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2 and
MP4 levels.
53
30
M P2
29
28
M P2
M P 2 (C P )
27
26
25
24
M P 2 (C P )
23
22
21
20
D
T
Q
5
30
6
CBS
M P2
29
28
M P4
M P 2 (C P )
27
26
25
24
M P 4 (C P )
23
22
21
20
D
T
Q
30
CBS
M P2
Q C IS D (T)
29
28
M P 2 (C P )
27
26
25
24
Q C IS D (T) (C P )
23
22
21
20
D
T
Q
30
CBS
M P2
C C S D (T)
29
28
M P 2 (C P )
27
26
25
24
C C S D (T) (C P )
23
22
21
20
D
T
Q
CBS
Fig S13 Calculated intermolecular interaction energies of OH-(H2O) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
54
30
M P2
29
28
M P2
M P 2 (C P )
27
26
M P 2 (C P ),Q C IS D (T) (C P ),C C SD (T) (C P )
M P 4 (C P )
25
24
M P 2 (C P )
23
22
21
20
D
T
Q
5
6
CBS
Fig S14 The counterpoise-uncorrected intermolecular interaction
energies of
OH (H2O) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2,
QCISD(T) and CCSD(T) levels.
55
30
M P2
29
28
M P 2 (C P )
27
26
25
24
23
22
M P2
21
20
M P 2 (C P )
D
T
Q
5
CBS
Fig S15 Calculated intermolecular interaction energies of OH-(H2O)2 as a function of
the correlation consistent basis set used. The counterpoise corrected values are denoted
by CP.
56
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
M P 2 (C P )
13
12
11
10
D
T
Q
5
20
CBS
M P2
19
18
M P 2 (C P )
17
16
M P4
15
14
M P 4 (C P )
13
12
11
10
D
T
Q
20
CBS
M P2
19
18
M P 2 (C P )
Q C IS D (T)
17
16
15
14
Q C IS D (T) (C P )
13
12
11
10
D
T
Q
20
CBS
M P2
19
18
M P 2 (C P )
C C S D (T)
17
16
15
14
C C S D (T) (C P )
13
12
11
10
D
T
Q
CBS
Fig S16 Calculated intermolecular interaction energies of OH-(NH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
57
20
M P2
19
18
M P 2 (C P )
17
16
M P2
Q C IS D (T) (C P ),C C S D (T)
M P 2 (C P ),M P 4 (C P )
15
14
M P 2 (C P )
13
12
11
10
D
T
Q
5
CBS
Fig S17 The counterpoise-uncorrected intermolecular interaction
energies of
OH (NH3) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at
QCISD(T) and CCSD(T) levels.
58
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
M P 2 (C P )
13
12
11
10
D
T
Q
5
20
CBS
M P2
19
18
M P 2 (C P )
17
16
M P4
15
14
M P 4 (C P )
13
12
11
10
D
T
Q
20
CBS
M P2
19
18
M P 2 (C P )
17
16
Q C IS D (T)
15
14
Q C IS D (T) (C P )
13
12
11
10
D
T
Q
20
CBS
M P2
19
18
M P 2 (C P )
17
16
C C S D (T)
15
14
C C S D (T) (C P )
13
12
11
10
D
T
Q
CBS
Fig S18 Calculated intermolecular interaction energies of Cl-(H2O) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
59
20
M P2
19
18
M P 2 (C P )
17
16
M P2
M P 2 (C P ),M P 4 (C P ),
Q C ISD (T) (C P ),C C S D (T) (C P )
15
14
M P 2 (C P )
13
12
11
10
D
T
Q
5
CBS
Fig S19 The counterpoise-uncorrected intermolecular interaction
energies of
Cl (H2O) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2,
MP4, QCISD(T) and CCSD(T) levels.
60
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
M P 2 (C P )
13
12
11
10
D
T
Q
5
20
CBS
M P2
19
18
M P 2 (C P )
17
16
M P4
15
14
M P 4 (C P )
13
12
11
10
D
T
Q
CBS
Fig S20 Calculated intermolecular interaction energies of SH-(H2O) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
61
20
M P2
19
18
M P 2 (C P )
17
16
M P2
M P 2 (C P ),M P 4 (C P )
15
14
M P 2 (C P )
13
12
11
10
D
T
Q
5
CBS
Fig S21 The counterpoise-uncorrected intermolecular interaction
energies of
SH (H2O) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2
and MP4 levels.
62
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
13
12
M P 2 (C P )
11
10
D
T
Q
5
20
CBS
M P2
19
18
M P 2 (C P )
17
16
M P4
15
14
13
12
M P 4 (C P )
11
10
D
T
Q
CBS
Fig S22 Calculated intermolecular interaction energies of H2P-(H2O) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
63
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
M P 2 (C P ),M P 4 (C P )
13
12
M P 2 (C P )
11
10
D
T
Q
5
CBS
Fig S23 The counterpoise-uncorrected intermolecular interaction
energies of
H2P (H2O) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2
and MP4 levels.
64
10
M P2
9
8
M P 2 (C P )
7
6
5
4
3
2
1
0
D
T
Q
10
5
CBS
M P 24
9
8
MM PP 42 (C
(C PP))
7
6
5
4
3
2
1
0
D
T
Q
CBS
Fig S24 Calculated intermolecular interaction energies of Cl-(NH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
65
10
M P2
9
8
M P 2 (C P ),M P 4 (C P )
M P 2 (C P )
7
6
5
4
3
2
1
0
D
T
Q
5
CBS
Fig S25 The counterpoise-uncorrected intermolecular interaction
energies of
Cl (NH3) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2 and
MP4 levels.
66
10
M P2
9
8
M P 2 (C P )
7
6
5
4
3
2
1
0
D
T
Q
10
5
CBS
M P 42
9
8
MM PP42 (C
(CPP))
7
6
5
4
3
2
1
0
D
T
Q
CBS
Fig S26 Calculated intermolecular interaction energies of SH-(NH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
67
10
M P2
9
8
M P 2 (C P ),M P 4 (C P )
M P 2 (C P )
7
6
5
4
3
2
1
0
D
T
Q
5
CBS
Fig S27 The counterpoise-uncorrected intermolecular interaction
energies of
SH (NH3) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2
and MP4 levels.
68
10
M P2
9
8
M P2
7
6
M P 2 (C P )
M P 2 (C P )
5
4
3
2
1
0
D
T
Q
5
10
CBS
M P2
9
8
M P4
7
6
M P 4 (C P )
M P 2 (C P )
5
4
3
2
1
0
D
T
Q
CBS
Fig S28 Calculated intermolecular interaction energies of H2P-(NH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
69
10
M P2
9
8
M P2
7
6
M P 2 (C P )
M P 2 (C P )
M P 2 (C P ),M P 4 (C P )
5
4
3
2
1
0
D
T
Q
5
CBS
Fig S29 The counterpoise-uncorrected intermolecular interaction
energies of
H2P (NH3) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2
and MP4 levels.
70
30
M P2
29
28
M P 2 (C P )
27
26
M P2
25
24
M P 2 (C P )
23
22
21
20
D
T
Q
5
30
CBS
M P2
29
28
M P 2 (C P )
27
26
M P4
25
24
23
22
M P 4 (C P )
21
20
D
T
Q
30
CBS
M P2
29
28
M P 2 (C P )
27
26
Q C ISD (T)
25
24
23
22
Q C ISD (T) (C P )
21
20
D
T
Q
30
CBS
M P2
29
28
M P 2 (C P )
27
26
C C SD (T)
25
24
23
22
C C SD (T) (C P )
21
20
D
T
Q
CBS
Fig S30 Calculated intermolecular interaction energies of Cl-(HCl) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
71
30
M P2
29
28
M P 2 (C P )
27
26
M P2
25
24
M P 2 (C P )
M P 4 (C P )
Q C ISD (T) (C P ),C C S D (T) (C P )
M P 2 (C P )
23
22
21
20
D
T
Q
5
CBS
Fig S31 The counterpoise-uncorrected intermolecular interaction
energies of
Cl (HCl) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2 and
MP4 levels.
72
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
13
12
M P 2 (C P )
11
10
D
T
Q
5
20
CBS
M P2
19
18
M P 2 (C P )
17
16
15
14
M P4
13
12
M P 4 (C P )
11
10
D
T
Q
20
CBS
M P2
19
18
M P 2 (C P )
17
16
15
14
Q C IS D (T)
13
12
Q C IS D (T) (C P )
11
10
D
T
Q
CBS
M P2
M P 2 (C P )
13
12
11
10
D
T
Q
CBS
Fig S32 Calculated intermolecular interaction energies of Cl-(H2S) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
73
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
13
12
M P 2 (C P ),M P 4 (C P )
Q C IS D (T) (C P ),C C S D (T) (C P )
M P 2 (C P )
11
10
D
T
Q
5
CBS
Fig S33 The counterpoise-uncorrected intermolecular interaction
energies of
Cl (H2S) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2 and
MP4 levels.
74
10
M P2
9
8
M P2
M P 2 (C P )
7
6
M P 2 (C P )
5
4
3
2
1
0
D
T
Q
5
10
CBS
M P2
9
8
M P4
M P 2 (C P )
7
6
M P 4 (C P )
5
4
3
2
1
0
D
T
Q
CBS
Fig S34 Calculated intermolecular interaction energies of Cl-(PH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
75
10
M P2
9
8
M P2
M P 2 (C P )
7
6
M P 2 (C P ),M P 4 (C P )
M P 2 (C P )
5
4
3
2
1
0
D
T
Q
5
CBS
Fig S35 The counterpoise-uncorrected intermolecular interaction
energies of
Cl (PH3) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2 and
MP4 levels.
76
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
13
12
M P 2 (C P )
11
10
D
T
Q
5
20
CBS
M P2
19
18
M P 2 (C P )
17
16
M P4
15
14
13
12
M P 4 (C P )
11
10
D
T
Q
CBS
Fig S36 Calculated intermolecular interaction energies of SH-(H2S) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
77
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
M P 2 (C P )
M P 4 (C P )
13
12
M P 2 (C P )
11
10
D
T
Q
5
CBS
Fig S37 The counterpoise-uncorrected intermolecular interaction
energies of
SH (H2S) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2
level.
78
10
M P2
9
8
M P2
M P 2 (C P )
7
6
5
4
M P 2 (C P )
3
2
1
0
D
T
Q
5
10
CBS
M P2
9
8
M P4
M P 2 (C P )
7
6
5
4
M P 4 (C P )
3
2
1
0
D
T
Q
CBS
Fig S38 Calculated intermolecular interaction energies of SH-(PH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
79
10
M P2
9
8
M P2
M P 2 (C P )
7
6
M P 2 (C P ),M P 4 (C P )
5
4
M P 2 (C P )
3
2
1
0
D
T
Q
5
CBS
Fig S39 The counterpoise-uncorrected intermolecular interaction
energies of
SH (PH3) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2 and
MP4 levels.
80
10
M P2
9
8
M P2
7
6
5
4
M P 2 (C P )
M P 2 (C P )
3
2
1
0
D
T
Q
5
10
CBS
M P2
9
8
M P4
7
6
5
4
M P 2 (C P )
M P 4 (C P )
3
2
1
0
D
T
Q
CBS
Fig S40 Calculated intermolecular interaction energies of H2P-(PH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
81
10
M P2
9
8
M P2
7
6
M P 2 (C P )
M P 2 (C P ),M P 4 (C P )
5
4
M P 2 (C P )
3
2
1
0
D
T
Q
5
CBS
Fig S41 The counterpoise-uncorrected intermolecular interaction
energies of
H2P (PH3) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2
and MP4 levels.
82
FH
H2O
NH3
HCl
H2S
PH3
F-(HF)
F-(H2O)
F-(NH3)
Cl-(HF)
SH-(HF)
H2P-(HF)
OH-(H2O)
OH-(NH3)
Cl-(H2O)
SH-(H2O)
H2P-(H2O)
NH3
Cl-(NH3)
SH-(NH3)
H2P-(NH3)
HCl
Cl-(HCl)
Cl-(H2S)
Cl-(PH3)
SH-(H2S)
SH-(PH3)
FH
H2O
OH-(H2O)2
H2S
H2P-(PH3)
PH3
1
Table S2. Intermolecular interaction energies (-∆En-1,n) of F-(HF) (kcal/mol)a
a
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
43.4(41.2)
42.4(39.7)
43.6(41.1)
43.6(41.1)
aug-cc-pVTZ
44.5(42.9)
43.6(41.8)
44.7(43.0)
44.8(43.1)
aug-cc-pVQZ
44.2(43.1)
43.2(42.2)
44.4(43.5)
44.4(43.5)
aug-cc-pV5Z
43.9(43.4)
42.9(42.5)
44.1(43.7)
44.2(43.8)
CBS limit
43.5(43.4)
42.4(42.6)
43.7(43.8)
43.8(43.9)
d-aug-cc-pVDZ
43.6(41.1)
42.5(39.6)
43.8(41.0)
43.9(41.1)
d-aug-cc-pVTZ
44.9(42.9)
43.9(41.8)
45.1(43.0)
45.2(43.1)
d-aug-cc-pVQZ
44.3(43.1)
43.2(42.2)
44.4(43.4)
44.5(43.5)
CBS limit
43.2(43.0)
42.0(42.4)
43.2(43.6)
43.3(43.7)
Counterpoise-corrected values are in parentheses.
2
Table S3. BSSE values for F-(HF) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
2.2
2.7
2.5
2.5
aug-cc-pVTZ
1.6
1.8
1.7
1.7
aug-cc-pVQZ
1.1
1.0
0.9
0.9
aug-cc-pV5Z
0.5
0.4
0.4
0.4
CBS limit
0.1
-0.2
-0.1
-0.1
d-aug-cc-pVDZ
2.5
2.9
2.8
2.8
d-aug-cc-pVTZ
2.0
2.1
2.1
2.1
d-aug-cc-pVQZ
1.2
1.0
1.0
1.0
CBS limit
0.2
-0.4
-0.4
-0.4
3
QCISD(T)
CCSD(T)
Table S4. Intermolecular interaction energies (-∆En-1,n) of F-(H2O) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
26.8(25.3)
26.2(24.3)
27.0(25.2)
27.1(25.3)
aug-cc-pVTZ
27.5(26.4)
27.0(25.8)
27.7(26.6)
27.8(26.7)
aug-cc-pVQZ
27.4(26.7)
26.8(26.1)
27.6(27.0)
27.6(27.0)
aug-cc-pV5Z
27.2(26.8)
26.6(26.3)
CBS limit
27.0(26.9)
26.3(26.3)
27.3(27.3)
27.2(27.2)
d-aug-cc-pVDZ
27.0(25.3)
26.2(24.2)
27.2(25.3)
27.2(25.3)
d-aug-cc-pVTZ
27.8(26.5)
27.1(25.8)
27.9(26.6)
28.0(26.7)
4
Table S5. BSSE values for F-(H2O) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.5
1.9
1.8
1.8
aug-cc-pVTZ
1.1
1.2
1.1
1.1
aug-cc-pVQZ
0.7
0.7
0.6
0.6
aug-cc-pV5Z
0.4
0.3
CBS limit
0.1
0.0
0.0
0.0
d-aug-cc-pVDZ
1.7
2.0
1.9
1.9
d-aug-cc-pVTZ
1.3
1.3
1.3
1.3
5
QCISD(T)
CCSD(T)
Table S6. Intermolecular interaction energies (-∆En-1,n) of F-(NH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
16.1(14.9)
16.1(14.6)
16.6(15.2)
16.6(15.2)
aug-cc-pVTZ
16.4(15.6)
16.3(15.4)
16.8(16.0)
16.8(16.0)
aug-cc-pVQZ
16.4(15.9)
16.2(15.7)
16.7(16.2)
16.7(16.2)
aug-cc-pV5Z
16.2(15.9)
16.0(15.8)
CBS limit
16.1(16.0)
15.9(16.0)
16.5(16.3)
16.5(16.3)
d-aug-cc-pVDZ
16.3(15.0)
16.0(14.5)
16.7(15.2)
16.7(15.2)
d-aug-cc-pVTZ
16.6(15.6)
16.4(15.4)
16.9(15.9)
17.0(16.0)
6
Table S7. BSSE values for F-(NH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.2
1.5
1.4
1.4
aug-cc-pVTZ
0.8
0.9
0.8
0.8
aug-cc-pVQZ
0.5
0.5
0.5
0.5
aug-cc-pV5Z
0.3
0.2
CBS limit
0.1
-0.1
0.2
0.2
d-aug-cc-pVDZ
1.3
1.5
1.5
1.5
d-aug-cc-pVTZ
1.0
1.0
1.0
1.0
7
QCISD(T)
CCSD(T)
Table S8. Intermolecular interaction energies (-∆En-1,n) of Cl-(HF) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
23.1(22.0)
23.0(21.6)
22.8(21.5)
22.8(21.5)
aug-cc-pVTZ
24.1(23.1)
24.0(23.0)
23.9(22.9)
23.8(22.8)
aug-cc-pVQZ
23.9(23.3)
23.7(23.2)
23.6(23.1)
23.5(23.0)
aug-cc-pV5Z
23.9(23.5)
23.7(23.4)
23.5(23.2)
23.5(23.2)
CBS limit
23.7(23.6)
23.4(23.4)
23.2(23.2)
23.2(23.2)
8
Table S9. BSSE values for Cl-(HF) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.1
1.4
1.3
1.3
aug-cc-pVTZ
1.0
1.0
1.0
1.0
aug-cc-pVQZ
0.6
0.5
0.5
0.5
aug-cc-pV5Z
0.4
0.3
0.3
0.3
CBS limit
0.1
0.0
0.0
0.0
9
QCISD(T)
CCSD(T)
Table S10. Intermolecular interaction energies (-∆En-1,n) of SH-(HF) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
22.6(21.3)
22.6(21.0)
22.4(20.9)
22.4(20.9)
aug-cc-pVTZ
23.3(22.3)
23.3(22.3)
23.0(22.0)
23.0(22.0)
aug-cc-pVQZ
23.0(22.4)
22.9(22.5)
22.7(22.3)
22.7(22.3)
aug-cc-pV5Z
23.0(22.6)
CBS limit
22.7(22.6)
22.2(22.5)
22.2(22.5)
22.2(22.5)
10
Table S11. BSSE values for SH-(HF) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.3
1.6
1.5
1.5
aug-cc-pVTZ
1.0
1.0
1.0
1.0
aug-cc-pVQZ
0.6
0.4
0.4
0.4
aug-cc-pV5Z
0.4
CBS limit
0.1
-0.3
-0.3
-0.3
11
QCISD(T)
CCSD(T)
Table S12. Intermolecular interaction energies (-∆En-1,n) of H2P-(HF) (kcal/mol).
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
23.2(21.7)
23.1(21.4)
22.7(21.1)
22.6(21.0)
aug-cc-pVTZ
23.6(22.7)
23.5(22.7)
23.1(22.3)
23.0(22.2)
aug-cc-pVQZ
23.4(22.8)
23.3(22.9)
aug-cc-pV5Z
23.4(23.0)
CBS limit
23.2(23.0)
23.0(23.0)
12
Table S13. BSSE values for H2P-(HF) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.5
1.7
1.6
1.6
aug-cc-pVTZ
0.9
0.8
0.8
0.8
aug-cc-pVQZ
0.6
0.4
aug-cc-pV5Z
0.4
CBS limit
0.2
0.0
13
QCISD(T)
CCSD(T)
Table S14. Intermolecular interaction energies (-∆En-1,n) of OH-(H2O)n (n=1,2)
(kcal/mol)
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
26.7(24.6)
26.1(23.6)
26.8(24.6)
26.9(24.6)
aug-cc-pVTZ
27.1(25.9)
26.5(25.1)
27.3(26.1)
27.4(26.2)
aug-cc-pVQZ
26.9(26.1)
26.2(25.5)
27.1(26.4)
27.1(26.5)
aug-cc-pV5Z
26.7(26.3)
aug-cc-pV6Z
26.6(26.4)
CBS limit
26.5(26.4)
25.7(25.8)
26.7(26.5)
26.6(26.6)
d-aug-cc-pVDZ
26.5(24.5)
25.4(23.2)
26.6(24.5)
26.5(24.4)
d-aug-cc-pVTZ
27.0(25.8)
26.1(24.9)
27.1(26.0)
27.2(26.1)
aug-cc-pVDZ
22.0(20.3)
21.9(20.0)
aug-cc-pVTZ
22.0(21.1)
aug-cc-pVQZ
21.9(21.4)
aug-cc-pV5Z
21.8(21.3)
CBS limit
21.7(21.4)
Basis set
n=1
n=2
14
22.2(20.4)
Table S15. BSSE values for OH-(H2O)n (n = 1,2) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
2.1
2.5
2.3
2.3
aug-cc-pVTZ
1.2
1.4
1.2
1.2
aug-cc-pVQZ
0.8
0.7
0.6
0.6
aug-cc-pV5Z
0.4
aug-cc-pV6Z
0.2
CBS limit
0.1
-0.1
0.2
0.0
d-aug-cc-pVDZ
2.0
2.2
2.1
2.1
d-aug-cc-pVTZ
1.2
1.2
1.1
1.1
aug-cc-pVDZ
1.7
1.9
aug-cc-pVTZ
0.9
aug-cc-pVQZ
0.5
aug-cc-pV5Z
0.5
CBS limit
0.3
n=1
n=2
15
1.8
Table S16. Intermolecular interaction energies (-∆En-1,n) of OH-(NH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
15.7(14.2)
15.6(13.7)
16.0(14.4)
16.1(14.5)
aug-cc-pVTZ
15.6(14.8)
15.4(14.4)
16.0(15.2)
16.0(15.2)
aug-cc-pVQZ
15.5(15.0)
15.2(14.7)
15.8(15.4)
15.9(15.5)
aug-cc-pV5Z
15.3(15.0)
CBS limit
15.2(15.1)
15.0(15.0)
15.5(15.5)
15.8(15.8)
d-aug-cc-pVDZ
15.5(14.1)
15.0(13.4)
15.9(14.4)
15.8(14.3)
d-aug-cc-pVTZ
15.5(14.7)
15.1(14.3)
15.8(15.1)
15.9(15.2)
16
Table S17. BSSE values for OH-(NH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.5
1.9
1.6
1.6
aug-cc-pVTZ
0.8
1.0
0.8
0.8
aug-cc-pVQZ
0.5
0.5
0.4
0.4
aug-cc-pV5Z
0.3
CBS limit
0.1
0.0
0.0
0.0
d-aug-cc-pVDZ
1.4
1.6
1.5
1.5
d-aug-cc-pVTZ
0.8
0.8
0.7
0.7
17
QCISD(T)
CCSD(T)
Table S18. Intermolecular interaction energies (-∆En-1,n) of Cl-(H2O) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
14.7(13.7)
14.7(13.6)
14.6(13.5)
14.6(13.5)
aug-cc-pVTZ
15.4(14.6)
15.4(14.6)
15.3(14.5)
15.2(14.4)
aug-cc-pVQZ
15.3(14.8)
15.2(14.9)
15.1(14.8)
15.0(14.7)
aug-cc-pV5Z
15.3(15.0)
CBS limit
15.2(15.1)
14.8(15.1)
14.7(15.0)
14.6(14.9)
18
Table S19. BSSE values for Cl-(H2O) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.0
1.1
1.1
1.1
aug-cc-pVTZ
0.8
0.8
0.8
0.8
aug-cc-pVQZ
0.5
0.3
0.3
0.3
aug-cc-pV5Z
0.3
CBS limit
0.1
-0.3
-0.3
-0.3
19
QCISD(T)
CCSD(T)
Table S20. Intermolecular interaction energies (-∆En-1,n) of SH-(H2O) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
15.0(13.8)
14.9(13.5)
14.8(13.4)
14.8(13.4)
aug-cc-pVTZ
15.4(14.6)
15.3(14.5)
15.2(14.4)
15.2(14.4)
aug-cc-pVQZ
15.3(14.8)
15.1(14.8)
aug-cc-pV5Z
15.2(14.9)
CBS limit
15.1(15.0)
14.8(15.1)
20
Table S21. BSSE values for SH-(H2O) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.2
1.4
1.4
1.4
aug-cc-pVTZ
0.8
0.8
0.8
0.8
aug-cc-pVQZ
0.5
0.3
aug-cc-pV5Z
0.3
CBS limit
0.1
-0.3
21
QCISD(T)
CCSD(T)
Table S22. Intermolecular interaction energies (-∆En-1,n) of H2P-(H2O) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
14.2(13.0)
14.0(12.7)
13.9(12.6)
13.8(12.5)
aug-cc-pVTZ
14.4(13.7)
14.2(13.6)
14.1(13.5)
14.0(13.4)
aug-cc-pVQZ
14.3(13.9)
14.1(13.9)
aug-cc-pV5Z
14.2(14.0)
CBS limit
14.1(14.1)
13.9(14.1)
22
Table S23. BSSE values for H2P-(H2O) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.2
1.3
1.3
1.3
aug-cc-pVTZ
0.7
0.6
0.6
0.6
aug-cc-pVQZ
0.4
0.2
aug-cc-pV5Z
0.2
CBS limit
0.0
-0.2
23
QCISD(T)
CCSD(T)
Table S24. Intermolecular interaction energies (-∆En-1,n) of Cl-(NH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
8.8(8.0)
8.8(7.8)
8.8(7.8)
8.8(7.8)
aug-cc-pVTZ
9.1(8.5)
9.1(8.5)
9.0(8.4)
9.0(8.4)
aug-cc-pVQZ
9.0(8.7)
8.9(8.6)
aug-cc-pV5Z
8.9(8.7)
CBS limit
8.8(8.8)
8.6(8.6)
24
Table S25. BSSE values for Cl-(NH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
0.8
1.0
1.0
1.0
aug-cc-pVTZ
0.6
0.6
0.6
0.6
aug-cc-pVQZ
0.3
0.3
aug-cc-pV5Z
0.2
CBS limit
0.0
0.0
25
QCISD(T)
CCSD(T)
Table S26. Intermolecular interaction energies (-∆En-1,n) of SH-(NH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
8.7(7.7)
8.7(7.5)
8.7(7.5)
8.7(7.5)
aug-cc-pVTZ
8.8(8.2)
8.7(8.1)
8.7(8.1)
8.7(8.1)
aug-cc-pVQZ
8.6(8.3)
8.5(8.3)
aug-cc-pV5Z
8.6(8.4)
CBS limit
8.5(8.5)
8.2(8.4)
26
Table S27. BSSE values for SH-(NH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.0
1.2
1.2
1.2
aug-cc-pVTZ
0.6
0.6
0.6
0.6
aug-cc-pVQZ
0.3
0.2
aug-cc-pV5Z
0.2
CBS limit
0.0
-0.2
27
QCISD(T)
CCSD(T)
Table S28. Intermolecular interaction energies (-∆En-1,n) of H2P-(NH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
7.9(6.9)
7.8(6.7)
7.8(6.8)
7.8(6.8)
aug-cc-pVTZ
7.9(7.3)
7.8(7.4)
7.7(7.3)
7.7(7.3)
aug-cc-pVQZ
7.6(7.3)
7.6(7.4)
aug-cc-pV5Z
7.7(7.5)
CBS limit
7.5(7.5)
7.3(7.4)
28
Table S29. BSSE values for H2P-(NH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.0
1.1
1.0
1.0
aug-cc-pVTZ
0.6
0.4
0.4
0.4
aug-cc-pVQZ
0.3
0.2
aug-cc-pV5Z
0.2
CBS limit
0.0
0.1
29
QCISD(T)
CCSD(T)
Table S30. Intermolecular interaction energies (-∆En-1,n) of Cl-(HCl) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
24.8(22.7)
23.2(20.7)
23.1(20.6)
23.0(20.5)
aug-cc-pVTZ
25.2(23.5)
23.8(22.0)
23.5(21.8)
23.4(21.7)
aug-cc-pVQZ
25.4(24.3)
24.0(23.2)
23.6(22.8)
23.6(22.8)
aug-cc-pV5Z
25.4(24.7)
CBS limit
25.5(25.2)
24.2(24.6)
23.7(24.0)
23.8(24.1)
30
Table S31. BSSE values for Cl-(HCl) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
2.1
2.5
2.5
2.5
aug-cc-pVTZ
1.7
1.8
1.7
1.7
aug-cc-pVQZ
1.1
0.8
0.8
0.8
aug-cc-pV5Z
0.7
CBS limit
0.3
-0.4
-0.3
-0.3
31
QCISD(T)
CCSD(T)
Table S32. Intermolecular interaction energies (-∆En-1,n) of Cl-(H2S) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
13.6(12.4)
12.9(11.4)
12.8(11.3)
12.8(11.3)
aug-cc-pVTZ
14.2(13.3)
13.6(12.6)
13.4(12.5)
13.4(12.5)
aug-cc-pVQZ
14.1(13.5)
13.5(13.1)
13.2(12.8)
13.2(12.8)
aug-cc-pV5Z
14.1(13.7)
CBS limit
14.0(13.8)
13.2(13.5)
12.8(13.0)
12.8(13.0)
32
Table S33. BSSE values for Cl-(H2S) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.2
1.5
1.5
1.5
aug-cc-pVTZ
0.9
1.0
0.9
0.9
aug-cc-pVQZ
0.6
0.4
0.4
0.4
aug-cc-pV5Z
0.4
CBS limit
0.2
-0.3
-0.2
-0.2
33
QCISD(T)
CCSD(T)
Table S34. Intermolecular interaction energies (-∆En-1,n) of Cl-(PH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
6.8(5.9)
6.7(5.6)
6.6(5.5)
6.6(5.5)
aug-cc-pVTZ
7.1(6.6)
7.0(6.5)
7.0(6.4)
6.9(6.3)
aug-cc-pVQZ
7.0(6.7)
6.9(6.7)
aug-cc-pV5Z
6.9(6.7)
CBS limit
6.8(6.7)
6.7(6.8)
34
Table S35. BSSE values for Cl-(PH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
0.9
1.1
1.1
1.1
aug-cc-pVTZ
0.5
0.5
0.6
0.6
aug-cc-pVQZ
0.3
0.2
aug-cc-pV5Z
0.2
CBS limit
0.1
-0.1
35
QCISD(T)
CCSD(T)
Table S36. Intermolecular interaction energies (-∆En-1,n) of SH-(H2S) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
14.8(12.9)
13.7(11.5)
13.5(11.3)
13.5(11.3)
aug-cc-pVTZ
15.1(13.9)
14.0(12.8)
13.7(12.5)
13.7(12.5)
aug-cc-pVQZ
15.0(14.3)
13.9(13.4)
aug-cc-pV5Z
15.0(14.5)
CBS limit
14.9(14.7)
13.7(14.0)
36
Table S37. BSSE values for SH-(H2S) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.9
2.2
2.2
2.2
aug-cc-pVTZ
1.2
1.2
1.2
1.2
aug-cc-pVQZ
0.7
0.5
aug-cc-pV5Z
0.5
CBS limit
0.2
-0.3
37
QCISD(T)
CCSD(T)
Table S38. Intermolecular interaction energies (-∆En-1,n) of SH-(PH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
6.7(5.6)
6.6(5.2)
6.5(5.2)
6.5(5.2)
aug-cc-pVTZ
6.8(6.1)
6.7(6.1)
6.6(6.0)
6.6(6.0)
aug-cc-pVQZ
6.7(6.4)
6.5(6.3)
aug-cc-pV5Z
6.6(6.4)
CBS limit
6.5(6.5)
6.2(6.4)
38
Table S39. BSSE values for SH-(PH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.1
1.4
1.3
1.3
aug-cc-pVTZ
0.7
0.6
0.6
0.6
aug-cc-pVQZ
0.3
0.2
aug-cc-pV5Z
0.2
CBS limit
0.0
-0.2
39
QCISD(T)
CCSD(T)
Table S40. Intermolecular interaction energies (-∆En-1,n) of H2P-(PH3) (kcal/mol)
Basis set
MP2
MP4
QCISD(T)
CCSD(T)
aug-cc-pVDZ
5.8(4.7)
5.6(4.4)
5.6(4.4)
5.6(4.4)
aug-cc-pVTZ
5.8(5.2)
5.7(5.2)
5.6(5.1)
5.5(5.0)
aug-cc-pVQZ
5.7(5.4)
5.5(5.3)
aug-cc-pV5Z
5.6(5.4)
CBS limit
5.5(5.5)
5.2(5.3)
40
Table S41. BSSE values for H2P-(PH3) (kcal/mol)
Basis set
MP2
MP4
aug-cc-pVDZ
1.1
1.2
1.2
1.2
aug-cc-pVTZ
0.6
0.5
0.5
0.5
aug-cc-pVQZ
0.3
0.2
aug-cc-pV5Z
0.2
CBS limit
0.0
-0.1
41
QCISD(T)
CCSD(T)
45
M P2
44
43
M P 2 (C P )
42
41
40
39
38
37
36
35
D
T
Q
45
5
M P4
44
43
CBS
M P2
M P 2 (C P )
M P 4 (C P )
42
41
40
39
38
37
36
35
D
T
Q
5
45
CBS
MQ PC2IS D (T)
44
43
P ) (C P )
QM CP 2IS (C
D (T)
42
41
40
39
38
37
36
35
D
T
Q
5
45
CBS
MC PC 2S D (T)
44
43
CM CP S2 D(C(T)
P )(C P )
42
41
40
39
38
37
36
35
D
T
Q
5
CBS
Fig S1 Calculated intermolecular interaction energies of F-(HF) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
42
45
M P2
44
43
M P 2 (C P ),Q C ISD (T) (C P ),C C SD (T) (C P )
M P 2 (C P )
42
41
M P 4 (C P )
40
39
38
37
36
35
D
T
Q
5
CBS
Fig S2 The counterpoise-uncorrected intermolecular interaction
energies of F-(HF)
evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2, QCISD(T)
and CCSD(T) levels.
43
30
M P2
29
28
M P2
M P 2 (C P )
27
26
M P 2 (C P )
25
24
23
22
21
20
D
T
Q
5
30
CBS
M P2
29
28
M P4
27
26
M P 2 (C P )
M P 4 (C P )
25
24
23
22
21
20
D
T
Q
30
5
CBS
M P2
29
28
Q C ISD (T)
M P 2 (C P )
27
26
Q C ISD (T) (C P )
25
24
23
22
21
20
D
T
Q
30
CBS
M P2
C C S D (T)
29
28
M P 2 (C P )
27
26
C C SD (T) (C P )
25
24
23
22
21
20
D
T
Q
CBS
Fig S3 Calculated intermolecular interaction energies of F-(H2O) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
44
30
M P2
29
28
M P2
M P 2 (C P )
27
26
M P 2 (C P ),Q C IS D (T),C C S D (T)
M P 4 (C P )
M P 2 (C P )
25
24
23
22
21
20
D
T
Q
5
CBS
Fig S4 The counterpoise-uncorrected intermolecular interaction energies of F-(H2O)
evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2, QCISD(T)
and CCSD(T) levels.
45
20
M P2
19
18
M P2
17
16
15
14
M P 2 (C P )
M P 2 (C P )
13
12
11
10
D
T
Q
5
20
CBS
M P2
19
18
M P4
17
16
15
14
M P 2 (C P )
M P 4(C P )
13
12
11
10
D
T
Q
20
5
CBS
M P2
19
18
Q C ISD (T)
M P 2 (C P )
17
16
15
14
Q C ISD (T) (C P )
13
12
11
10
D
T
Q
20
CBS
M P2
19
18
C C S D (T)M P 2 (C P )
17
16
15
14
C C S D (T) (C P )
13
12
11
10
D
T
Q
CBS
Fig S5 Calculated intermolecular interaction energies of F-(NH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
46
20
M P2
19
18
M P2
17
16
M P 2 (C P )
M P 2 (C P ),M P 4 (C P ),Q C IS D (T) (C P ),C C S D (T) (C P )
15
14
M P 2 (C P )
13
12
11
10
D
T
Q
5
CBS
Fig S6 The counterpoise-uncorrected intermolecular interaction energies of F-(NH3)
evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2, MP4,
QCISD(T) and CCSD(T) levels.
47
30
M P2
29
28
M P 2 (C P )
27
26
M P2
25
24
23
22
M P 2 (C P )
21
20
D
T
Q
5
30
CBS
M P2
29
28
M P 2 (C P )
27
26
M P4
25
24
23
22
M P 4 (C P )
21
20
D
T
Q
5
30
CBS
M P2
29
28
M P 2 (C P )
27
26
25
24
Q C IS D (T)
23
22
Q C IS D (T) (C P )
21
20
D
T
Q
5
30
CBS
M P2
29
28
M P 2 (C P )
27
26
25
24
C C SD (T)
23
22
C C ISD (T) (C P )
21
20
D
T
Q
5
CBS
Fig S7 Calculated intermolecular interaction energies of Cl-(HF) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
48
30
M P2
29
28
M P 2 (C P )
27
26
M P2
25
24
23
22
M P 2 (C P ),M P 4 (C P )
Q C ISD (T) (C P ),C C S D (T) (C P )
M P 2 (C P )
21
20
D
T
Q
5
CBS
Fig S8 The counterpoise-uncorrected intermolecular interaction
energies of Cl-(HF)
evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2, MP4,
QCISD(T) and CCSD(T) levels.
49
30
M P2
29
28
M P 2 (C P )
27
26
25
24
M P2
23
22
M P 2 (C P )
21
20
D
T
Q
5
30
CBS
M P2
29
28
M P 2 (C P )
27
26
25
24
M P4
23
22
M P 4 (C P )
21
20
D
T
Q
30
CBS
M P2
29
28
M P 2 (C P )
27
26
25
24
Q C IS D (T)
23
22
Q C IS D (T) (C P )
21
20
D
T
Q
30
CBS
M P2
29
28
M P 2 (C P )
27
26
25
24
C C S D (T)
23
22
C C S D (T) (C P )
21
20
D
T
Q
CBS
Fig S9 Calculated intermolecular interaction energies of SH-(HF) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
50
30
M P2
29
28
M P 2 (C P )
27
26
25
24
M P2
23
22
M P 2 (C P ),M P 4 (C P ),
Q C IS D (T) (C P ),C C S D (T) (C P )
M P 2 (C P )
21
20
D
T
Q
5
CBS
Fig S10 The counterpoise-uncorrected intermolecular interaction
energies of
SH (HF) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2,
MP4, QCISD(T) and CCSD(T) levels.
51
30
M P2
29
28
M P 2 (C P )
27
26
25
24
M P2
23
22
M P 2 (C P )
21
20
D
T
Q
5
30
CBS
M P2
29
28
M P 2 (C P )
27
26
25
24
M P4
23
22
M P 4 (C P )
21
20
D
T
Q
CBS
Fig S11 Calculated intermolecular interaction energies of H2P-(HF) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
52
30
M P2
29
28
M P 2 (C P )
27
26
25
24
M P2
M P 2 (C P ),M P 4 (C P )
23
22
M P 2 (C P )
21
20
D
T
Q
5
CBS
Fig S12 The counterpoise-uncorrected intermolecular interaction
energies of
H2P (HF) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2 and
MP4 levels.
53
30
M P2
29
28
M P2
M P 2 (C P )
27
26
25
24
M P 2 (C P )
23
22
21
20
D
T
Q
5
30
6
CBS
M P2
29
28
M P4
M P 2 (C P )
27
26
25
24
M P 4 (C P )
23
22
21
20
D
T
Q
30
CBS
M P2
Q C IS D (T)
29
28
M P 2 (C P )
27
26
25
24
Q C IS D (T) (C P )
23
22
21
20
D
T
Q
30
CBS
M P2
C C S D (T)
29
28
M P 2 (C P )
27
26
25
24
C C S D (T) (C P )
23
22
21
20
D
T
Q
CBS
Fig S13 Calculated intermolecular interaction energies of OH-(H2O) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
54
30
M P2
29
28
M P2
M P 2 (C P )
27
26
M P 2 (C P ),Q C IS D (T) (C P ),C C SD (T) (C P )
M P 4 (C P )
25
24
M P 2 (C P )
23
22
21
20
D
T
Q
5
6
CBS
Fig S14 The counterpoise-uncorrected intermolecular interaction
energies of
OH (H2O) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2,
QCISD(T) and CCSD(T) levels.
55
30
M P2
29
28
M P 2 (C P )
27
26
25
24
23
22
M P2
21
20
M P 2 (C P )
D
T
Q
5
CBS
Fig S15 Calculated intermolecular interaction energies of OH-(H2O)2 as a function of
the correlation consistent basis set used. The counterpoise corrected values are denoted
by CP.
56
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
M P 2 (C P )
13
12
11
10
D
T
Q
5
20
CBS
M P2
19
18
M P 2 (C P )
17
16
M P4
15
14
M P 4 (C P )
13
12
11
10
D
T
Q
20
CBS
M P2
19
18
M P 2 (C P )
Q C IS D (T)
17
16
15
14
Q C IS D (T) (C P )
13
12
11
10
D
T
Q
20
CBS
M P2
19
18
M P 2 (C P )
C C S D (T)
17
16
15
14
C C S D (T) (C P )
13
12
11
10
D
T
Q
CBS
Fig S16 Calculated intermolecular interaction energies of OH-(NH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
57
20
M P2
19
18
M P 2 (C P )
17
16
M P2
Q C IS D (T) (C P ),C C S D (T)
M P 2 (C P ),M P 4 (C P )
15
14
M P 2 (C P )
13
12
11
10
D
T
Q
5
CBS
Fig S17 The counterpoise-uncorrected intermolecular interaction
energies of
OH (NH3) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at
QCISD(T) and CCSD(T) levels.
58
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
M P 2 (C P )
13
12
11
10
D
T
Q
5
20
CBS
M P2
19
18
M P 2 (C P )
17
16
M P4
15
14
M P 4 (C P )
13
12
11
10
D
T
Q
20
CBS
M P2
19
18
M P 2 (C P )
17
16
Q C IS D (T)
15
14
Q C IS D (T) (C P )
13
12
11
10
D
T
Q
20
CBS
M P2
19
18
M P 2 (C P )
17
16
C C S D (T)
15
14
C C S D (T) (C P )
13
12
11
10
D
T
Q
CBS
Fig S18 Calculated intermolecular interaction energies of Cl-(H2O) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
59
20
M P2
19
18
M P 2 (C P )
17
16
M P2
M P 2 (C P ),M P 4 (C P ),
Q C ISD (T) (C P ),C C S D (T) (C P )
15
14
M P 2 (C P )
13
12
11
10
D
T
Q
5
CBS
Fig S19 The counterpoise-uncorrected intermolecular interaction
energies of
Cl (H2O) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2,
MP4, QCISD(T) and CCSD(T) levels.
60
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
M P 2 (C P )
13
12
11
10
D
T
Q
5
20
CBS
M P2
19
18
M P 2 (C P )
17
16
M P4
15
14
M P 4 (C P )
13
12
11
10
D
T
Q
CBS
Fig S20 Calculated intermolecular interaction energies of SH-(H2O) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
61
20
M P2
19
18
M P 2 (C P )
17
16
M P2
M P 2 (C P ),M P 4 (C P )
15
14
M P 2 (C P )
13
12
11
10
D
T
Q
5
CBS
Fig S21 The counterpoise-uncorrected intermolecular interaction
energies of
SH (H2O) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2
and MP4 levels.
62
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
13
12
M P 2 (C P )
11
10
D
T
Q
5
20
CBS
M P2
19
18
M P 2 (C P )
17
16
M P4
15
14
13
12
M P 4 (C P )
11
10
D
T
Q
CBS
Fig S22 Calculated intermolecular interaction energies of H2P-(H2O) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
63
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
M P 2 (C P ),M P 4 (C P )
13
12
M P 2 (C P )
11
10
D
T
Q
5
CBS
Fig S23 The counterpoise-uncorrected intermolecular interaction
energies of
H2P (H2O) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2
and MP4 levels.
64
10
M P2
9
8
M P 2 (C P )
7
6
5
4
3
2
1
0
D
T
Q
10
5
CBS
M P 24
9
8
MM PP 42 (C
(C PP))
7
6
5
4
3
2
1
0
D
T
Q
CBS
Fig S24 Calculated intermolecular interaction energies of Cl-(NH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
65
10
M P2
9
8
M P 2 (C P ),M P 4 (C P )
M P 2 (C P )
7
6
5
4
3
2
1
0
D
T
Q
5
CBS
Fig S25 The counterpoise-uncorrected intermolecular interaction
energies of
Cl (NH3) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2 and
MP4 levels.
66
10
M P2
9
8
M P 2 (C P )
7
6
5
4
3
2
1
0
D
T
Q
10
5
CBS
M P 42
9
8
MM PP42 (C
(CPP))
7
6
5
4
3
2
1
0
D
T
Q
CBS
Fig S26 Calculated intermolecular interaction energies of SH-(NH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
67
10
M P2
9
8
M P 2 (C P ),M P 4 (C P )
M P 2 (C P )
7
6
5
4
3
2
1
0
D
T
Q
5
CBS
Fig S27 The counterpoise-uncorrected intermolecular interaction
energies of
SH (NH3) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2
and MP4 levels.
68
10
M P2
9
8
M P2
7
6
M P 2 (C P )
M P 2 (C P )
5
4
3
2
1
0
D
T
Q
5
10
CBS
M P2
9
8
M P4
7
6
M P 4 (C P )
M P 2 (C P )
5
4
3
2
1
0
D
T
Q
CBS
Fig S28 Calculated intermolecular interaction energies of H2P-(NH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
69
10
M P2
9
8
M P2
7
6
M P 2 (C P )
M P 2 (C P )
M P 2 (C P ),M P 4 (C P )
5
4
3
2
1
0
D
T
Q
5
CBS
Fig S29 The counterpoise-uncorrected intermolecular interaction
energies of
H2P (NH3) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2
and MP4 levels.
70
30
M P2
29
28
M P 2 (C P )
27
26
M P2
25
24
M P 2 (C P )
23
22
21
20
D
T
Q
5
30
CBS
M P2
29
28
M P 2 (C P )
27
26
M P4
25
24
23
22
M P 4 (C P )
21
20
D
T
Q
30
CBS
M P2
29
28
M P 2 (C P )
27
26
Q C ISD (T)
25
24
23
22
Q C ISD (T) (C P )
21
20
D
T
Q
30
CBS
M P2
29
28
M P 2 (C P )
27
26
C C SD (T)
25
24
23
22
C C SD (T) (C P )
21
20
D
T
Q
CBS
Fig S30 Calculated intermolecular interaction energies of Cl-(HCl) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
71
30
M P2
29
28
M P 2 (C P )
27
26
M P2
25
24
M P 2 (C P )
M P 4 (C P )
Q C ISD (T) (C P ),C C S D (T) (C P )
M P 2 (C P )
23
22
21
20
D
T
Q
5
CBS
Fig S31 The counterpoise-uncorrected intermolecular interaction
energies of
Cl (HCl) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2 and
MP4 levels.
72
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
13
12
M P 2 (C P )
11
10
D
T
Q
5
20
CBS
M P2
19
18
M P 2 (C P )
17
16
15
14
M P4
13
12
M P 4 (C P )
11
10
D
T
Q
20
CBS
M P2
19
18
M P 2 (C P )
17
16
15
14
Q C IS D (T)
13
12
Q C IS D (T) (C P )
11
10
D
T
Q
CBS
M P2
M P 2 (C P )
13
12
11
10
D
T
Q
CBS
Fig S32 Calculated intermolecular interaction energies of Cl-(H2S) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
73
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
13
12
M P 2 (C P ),M P 4 (C P )
Q C IS D (T) (C P ),C C S D (T) (C P )
M P 2 (C P )
11
10
D
T
Q
5
CBS
Fig S33 The counterpoise-uncorrected intermolecular interaction
energies of
Cl (H2S) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2 and
MP4 levels.
74
10
M P2
9
8
M P2
M P 2 (C P )
7
6
M P 2 (C P )
5
4
3
2
1
0
D
T
Q
5
10
CBS
M P2
9
8
M P4
M P 2 (C P )
7
6
M P 4 (C P )
5
4
3
2
1
0
D
T
Q
CBS
Fig S34 Calculated intermolecular interaction energies of Cl-(PH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
75
10
M P2
9
8
M P2
M P 2 (C P )
7
6
M P 2 (C P ),M P 4 (C P )
M P 2 (C P )
5
4
3
2
1
0
D
T
Q
5
CBS
Fig S35 The counterpoise-uncorrected intermolecular interaction
energies of
Cl (PH3) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2 and
MP4 levels.
76
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
13
12
M P 2 (C P )
11
10
D
T
Q
5
20
CBS
M P2
19
18
M P 2 (C P )
17
16
M P4
15
14
13
12
M P 4 (C P )
11
10
D
T
Q
CBS
Fig S36 Calculated intermolecular interaction energies of SH-(H2S) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
77
20
M P2
19
18
M P 2 (C P )
17
16
M P2
15
14
M P 2 (C P )
M P 4 (C P )
13
12
M P 2 (C P )
11
10
D
T
Q
5
CBS
Fig S37 The counterpoise-uncorrected intermolecular interaction
energies of
SH (H2S) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2
level.
78
10
M P2
9
8
M P2
M P 2 (C P )
7
6
5
4
M P 2 (C P )
3
2
1
0
D
T
Q
5
10
CBS
M P2
9
8
M P4
M P 2 (C P )
7
6
5
4
M P 4 (C P )
3
2
1
0
D
T
Q
CBS
Fig S38 Calculated intermolecular interaction energies of SH-(PH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
79
10
M P2
9
8
M P2
M P 2 (C P )
7
6
M P 2 (C P ),M P 4 (C P )
5
4
M P 2 (C P )
3
2
1
0
D
T
Q
5
CBS
Fig S39 The counterpoise-uncorrected intermolecular interaction
energies of
SH (PH3) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2 and
MP4 levels.
80
10
M P2
9
8
M P2
7
6
5
4
M P 2 (C P )
M P 2 (C P )
3
2
1
0
D
T
Q
5
10
CBS
M P2
9
8
M P4
7
6
5
4
M P 2 (C P )
M P 4 (C P )
3
2
1
0
D
T
Q
CBS
Fig S40 Calculated intermolecular interaction energies of H2P-(PH3) as a function of the
correlation consistent basis set used. The counterpoise corrected values are denoted by
CP.
81
10
M P2
9
8
M P2
7
6
M P 2 (C P )
M P 2 (C P ),M P 4 (C P )
5
4
M P 2 (C P )
3
2
1
0
D
T
Q
5
CBS
Fig S41 The counterpoise-uncorrected intermolecular interaction
energies of
H2P (PH3) evaluated using MP2/aug-cc-pVDZ level is close to the CBS limit at MP2
and MP4 levels.
82