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SUPP257.DOC 71KB Jun 05 2011 09:30:51 PM

Supplementary Material

So/HF/Enol

TS

Keto

6

-.081153

1.087175

.000001

6

-0.114408

1.135095


0.000022

6

.124882

1.079430

-.000078

6

1.228511

.438669

.000009

6


1.152199

0.495995 -0.000019

6

-1.124577

.545691

-.000092

7

1.362107

-.825243

-.000160


7

1.217883 -0.797839 -0.000041

7

-1.435476

-.759313

-.000017

1

2.322337 -1.112699

-.000124

1


2.120367 -1.220643 -0.000069

1

-2.382123 -1.052279

.000585

1

2.087366

1.102717

.000222

1

2.054780


1.092239 -0.000032

1

-.698670 -1.430661

.000651

1

-.130750

2.159292

.000047

1

-0.207234


2.202118

0.000038

1

-1.971856

-.000226

6

-1.227768

.386426

.000152

6


-1.224421

0.307495

0.000032

1

.233095

2.147346

.000230

8

-1.336503

-.927172


.000000

8

-1.146373 -0.958767

0.000012

6

1.319033

.254797

.000071

1

-2.182122


.885400

.000317

1

-2.220367

0.000063

1

2.266561

.803351

.000811

1


-.457092 -1.314248

-.000321

1

0.018036 -1.184895 -0.000018

8

1.335662

-.955544

-.000167

0.734677

TS


So/B3LYP/Enol

1.212279

Keto

6

0.000000

1.126958

0.000000

6

.103157

1.141103

-.000020

6

0.000000

1.111558

0.000000

6

1.233831

0.375869

0.000000

6

-1.169837

.499781

.000020

6

1.196764

0.420671

0.000000

7

1.219050 -0.929703

0.000000

7

-1.230737

-.816163

.000041

7

1.287542 -0.925592

0.000000

1

2.149385 -1.345844

0.000000

1

-2.157116 -1.231568

.000070

1

2.180427 -1.392920

0.000000

1

2.172779

0.944367

0.000000

1

-2.081426

.000031

1

0.400341 -1.434750

0.000000

1

0.019377

2.211069

0.000000

1

.189764

2.221026

-.000039

1

2.142113

0.963333

0.000000

6

-1.202219

0.461655

0.000000

6

1.234422

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-.000034

1

0.012623

2.196608

0.000000

8

-1.318721 -0.857393

0.000000

8

1.173256

-.970110

-.000012

6

-1.263426

0.415037

0.000000

1

-2.155874

0.992060

0.000000

1

2.240106

.762998

-.000064

1

-2.168733

1.056396

0.000000

1

-0.358917 -1.221483

0.000000

1

.031336 -1.196689

.000018

8

-1.397449 -0.824139

0.000000

1.105990

So/QCISD/Enol

TS

Keto

6

-.074957

1.112869

.000118

6

.115506

1.145713

-.000021

6

.125511

1.102329

.000049

6

1.230303

.456269

.000015

6

-1.164069

.515809

.000018

6

-1.138022

.555095

-.000206

7

1.323586

-.842747

-.000133

7

-1.225325

-.802942

.000040

7

-1.409321

-.774581

-.000591

1

2.294124 -1.152118

-.000186

1

-2.145200 -1.224775

.000068

1

-2.357061 -1.106997

.000506

1

2.114437

1.101427

.000070

1

-2.076038

1.114301

.000029

1

-.625607 -1.416275

-.000063

1

-.129549

2.194107

.000227

1

.214377

2.222015

-.000040

1

-2.009506

-.000171

6

-1.233589

.390939

.000076

6

1.235845

.312554

-.000033

1

.232489

2.180066

-.000330

8

-1.311051

-.949078

-.000058

8

1.155327

-.985177

-.000010

6

1.316895

.268880

.000742

1

-2.208100

.871626

.000151

1

2.243268

.736682

-.000062

1

2.281583

.808201

-.000130

1

-.378151 -1.283656

-.000115

1

-.025435 -1.190667

.000020

8

1.314631

-.975782

.000102

6

0.068976

1.102542

0.000000

So/CASSCF/Enol

TS

1.205501

Keto

6

-0.055641

1.109784

0.000000

6

0.163018

1.156178

0.000000

6

1.270642

0.479191

0.000000

6

-1.145515

0.602172

0.000000

6

-1.179505

0.561997

0.000000

6

-1.218449

0.419141

0.000000

6

1.223595

0.262789

0.000000

6

1.298842

0.310538

0.000000

7

1.416315 -0.817730

0.000000

7

-1.290663 -0.693915

0.000000

7

-1.492461 -0.760236

0.000000

1

2.387843 -1.074011

0.000000

1

-2.218793 -1.059847

0.000000

1

-2.439269 -1.050203

0.000000

1

2.124816

1.145636

0.000000

1

-0.116879 -1.156914

0.000000

1

-0.767644 -1.440003

0.000000

1

-0.105483

2.182847

0.000000

1

-2.011636

1.248340

0.000000

1

-2.028828

1.224269

0.000000

1

-2.165625

0.928637

0.000000

1

0.323428

2.215221

0.000000

1

0.162633

2.172727

0.000000

1

-0.483311 -1.312173

0.000000

1

2.246754

0.611935

0.000000

1

2.234589

0.869834

0.000000

8

-1.348140 -0.908554

0.000000

8

1.061027 -1.025953

0.000000

8

1.344179 -0.928159

0.000000

*/CIS

TS

3

Keto

6

0.064565

1.061283 -0.010828

6

-0.005934

1.105081

0.000000

6

-0.025497

1.059485

0.000000

6

1.297445

0.416338 -0.004881

6

1.244413

0.438441

0.000000

6

1.268847

0.407479

0.000000

7

1.344025 -0.930287

0.007487

7

1.161717 -0.851112

0.000000

7

1.382531 -0.969788

0.000000

1

2.293713 -1.260836

0.010892

1

2.000166 -1.393975

0.000000

1

2.276934 -1.394642

0.000000

1

2.196136

1.011775 -0.010897

1

2.176229

0.976465

0.000000

1

0.572441 -1.542558

0.000000

1

0.074412

2.137855 -0.021087

1

-0.041289

2.181105

0.000000

1

2.166184

0.988790

0.000000

6

-1.243232

0.472729 -0.006341

6

-1.256561

0.369448

0.000000

1

-0.011460

2.136177

0.000000

8

-1.486854 -0.853710

0.011988

8

-1.240655 -0.879611

0.000000

6

-1.320159

0.454849

0.000000

1

-2.122860

1.082640 -0.007781

1

-2.192425

0.908422

0.000000

1

-2.167164

1.138296

0.000000

1

-0.667409 -1.331838

1

-0.040971 -1.155156

0.000000

8

-1.506725 -0.758552

0.000000

0.012860

*/B3LYP/Enol

TS

3

Keto

6

0.000000

1.104709

0.000000

6

0.003234

1.126561

0.000000

6

-0.006950

1.088048

0.000000

6

1.251743

0.504055

0.000000

6

1.254458

0.468285

0.000000

6

1.282679

0.411176

0.000000

7

1.302888 -0.877908

0.000000

7

1.174241 -0.903728

0.000000

7

1.299639 -0.963578

0.000000

1

2.266309 -1.219320

0.000000

1

2.047380 -1.423109

0.000000

1

2.163587 -1.484304

0.000000

1

2.150261

1.121926

0.000000

1

2.200430

1.002133

0.000000

1

0.387840 -1.427954

0.000000

1

-0.059996

2.192145

0.000000

1

-0.028806

2.215043

0.000000

1

2.219871

0.952668

0.000000

6

-1.274840

0.392412

0.000000

6

-1.255235

0.409801

0.000000

1

0.020082

2.177952

0.000000

8

-1.340288 -0.949100

0.000000

8

-1.270364 -0.907068

0.000000

6

-1.287925

0.470420

0.000000

1

-2.228312

0.909650

0.000000

1

-2.206278

0.941945

0.000000

1

-2.162125

1.138709

0.000000

1

-0.387594 -1.273307

0.000000

1

-0.084235 -1.181256

0.000000

8

-1.456694 -0.803735

0.000000

*/QCISD/Enol

TS

3

Keto

6

.082952

1.095705

.000000

6

.041120

1.127814

.000000

6

-.035282

1.086142

.000000

6

1.290391

.429169

.000000

6

1.271441

.433014

.000000

6

1.284810

.428270

.000000

7

1.283527

-.961078

.000000

7

1.135269

-.934220

.000000

7

1.343134

-.950647

.000000

1

2.240668 -1.319296

.000000

1

1.977399 -1.497354

.000000

1

2.225441 -1.432186

.000000

1

2.217786

.998256

.000000

1

2.235928

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.000000

1

.472246 -1.466870

.000000

1

.093622

2.182796

.000000

1

.041004

2.214845

.000000

1

2.205526

.991736

.000000

6

-1.253825

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.000000

6

-1.241186

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.000000

1

-.029696

2.174135

.000000

8

-1.442910

-.866789

.000000

8

-1.297431

-.872328

.000000

6

-1.307008

.451381

.000000

1

-2.159908

1.066797

.000000

1

-2.168172

1.013982

.000000

1

-2.182890

1.113208

.000000

1

-.550680 -1.278074

.000000

1

-.081838 -1.178869

.000000

8

-1.468460

-.815030

.000000

*/CASSCF/Enol

TS

3

Keto

6

0.015732

1.112256

0.000000

6

-0.047859 -1.134678

0.000000

6

0.125426

1.084824

0.000000

6

1.269565

0.562806

0.000000

6

1.235692 -0.574300

0.000000

6

-1.262993

0.569135

0.000000

6

-1.261442

0.404260

0.000000

6

-1.254076 -0.327000

0.000000

7

1.330547

0.345145

0.000000

7

1.428435 -0.823834

0.000000

7

1.262532

0.778674

0.000000

7

-1.530830 -0.777271

0.000000

1

2.404084 -1.068144

0.000000

1

2.132050

1.267930

0.000000

1

-2.466754 -1.101403

0.000000

1

2.132590

1.208053

0.000000

1

2.140395 -1.150643

0.000000

1

-0.789792 -1.437118

0.000000

1

-0.059009

2.185941

0.000000

1

-0.148090 -2.205997

0.000000

1

-2.088170

1.250181

0.000000

1

-2.195271

0.926997

0.000000

1

-2.214231 -0.819621

0.000000

1

0.225133

2.156376

0.000000

1

-0.504909 -1.336395

0.000000

1

0.196319

1.171842

0.000000

1

2.262593

0.895892

0.000000

8

-1.380449 -0.959504

0.000000

8

-1.188331

0.955176

0.000000

8

1.375427 -0.930474

0.000000

TS

3

n*/CIS/Enol

Keto

6

-0.097582

1.032265

0.000000

6

-0.008921

1.188515

0.000000

6

0.048511

1.053472

0.000000

6

1.255386

0.501823

0.000000

6

1.126112

0.394179

0.000000

6

1.207053

0.384118

0.000000

7

1.595925 -0.779597

0.000000

7

1.095378 -0.881366

0.000000

7

1.403070 -0.978824

0.000000

1

2.401129 -1.365547

0.000000

1

1.733315 -1.642378

0.000000

1

2.321574 -1.347156

0.000000

1

2.105402

1.169508

0.000000

1

2.118621

0.839823

0.000000

1

0.645786 -1.617363

0.000000

1

-0.148810

2.105532

0.000000

1

-0.015469

2.255960

0.000000

1

2.114740

0.961470

0.000000

6

-1.269451

0.395656

0.000000

6

-1.140090

0.406070

0.000000

1

0.072317

2.126118

0.000000

8

-1.497419 -0.943751

0.000000

8

-1.144353 -0.854687

0.000000

6

-1.309623

0.489648

0.000000

1

-2.189047

0.948860

0.000000

1

-2.139362

0.839114

0.000000

1

-2.175398

1.141225

0.000000

1

-0.690910 -1.429635

0.000000

1

-0.072535 -1.218050

0.000000

8

-1.559518 -0.746993

0.000000

n3LYP/Enol

TS

3

Keto

6

-0.089980

1.094054

0.000000

6

-0.003282

1.169963

0.000000

6

.006181

1.083561

.000000

6

1.198569

0.534144

0.000000

6

1.197915

0.449004

0.000000

6

1.225893

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.000000

7

1.502648 -0.789653

0.000000

7

1.169841 -0.918350

0.000000

7

1.368793

-.970085

.000000

1

2.284595 -1.426395

0.000000

1

1.863748 -1.652406

0.000000

1

2.280703 -1.395096

.000000

1

2.090467

1.171040

0.000000

1

2.184171

0.916312

0.000000

1

.562069 -1.577351

.000000

1

-0.153619

2.177658

0.000000

1

-0.005588

2.253661

0.000000

1

2.152412

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.000000

6

-1.279511

0.378547

0.000000

6

-1.203250

0.461293

0.000000

1

.028518

2.169065

.000000

8

-1.373256 -0.990495

0.000000

8

-1.222850 -0.906524

0.000000

6

-1.272358

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.000000

1

-2.252745

0.857719

0.000000

1

-2.194285

0.907499

0.000000

1

-2.189309

1.105331

.000000

1

-0.475656 -1.368958

0.000000

1

-0.202425 -1.225985

0.000000

8

-1.521779

-.807768

.000000

nQCISD/Enol

TS

3

Keto

6

.000000

1.085472

.000000

6

-.001576

1.175513

.000000

6

.003898

1.085935

.000000

6

1.256749

.444650

.000000

6

1.204847

.459759

.000000

6

1.225234

.406006

.000000

7

1.464410

-.909062

.000000

7

1.138484

-.917846

.000000

7

1.367834

-.974781

.000000

1

2.204565 -1.590302

.000000

1

1.819832 -1.659507

.000000

1

2.280417 -1.390900

.000000

1

2.186700

1.011893

.000000

1

2.194572

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.000000

1

.570644 -1.587578

.000000

1

.018190

2.169206

.000000

1

-.012197

2.257292

.000000

1

2.151465

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.000000

6

-1.249111

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.000000

6

-1.199206

.461302

.000000

1

.036404

2.169357

.000000

8

-1.487245

-.876231

.000000

8

-1.206225

-.915904

.000000

6

-1.278932

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.000000

1

-2.167927

1.053082

.000000

1

-2.193809

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.000000

1

-2.197244

1.104195

.000000

1

-.640263 -1.342181

.000000

1

-.152373 -1.219385

.000000

8

-1.514716

-.814616

.000000

nCASSCF/Enol

TS

3

Keto

6

-0.062168

1.075029

0.000000

6

0.189435

1.172599

0.000000

6

0.001249

1.086073

0.000000

6

1.246800

0.566220

0.000000

6

-1.120252

0.683358

0.000000

6

1.244889

0.457262

0.000000

6

-1.263781

0.392544

0.000000

6

1.230633

0.258143

0.000000

6

-1.263294

0.504899

0.000000

7

1.590146 -0.761544

0.000000

7

-1.267385 -0.687020

0.000000

7

1.466948 -0.906602

0.000000

1

2.395495 -1.340750

0.000000

1

-2.055848 -1.291764

0.000000

1

2.392850 -1.256621

0.000000

1

2.098929

1.222421

0.000000

1

-0.125272 -1.195586

0.000000

1

0.725269 -1.563872

0.000000

1

-0.136903

2.147258

0.000000

1

-2.009641

1.284091

0.000000

1

2.131420

1.062064

0.000000

1

-2.199599

0.915154

0.000000

1

0.392798

2.225540

0.000000

1

0.008652

2.160763

0.000000

1

-0.604220 -1.409474

0.000000

1

2.276658

0.496432

0.000000

1

-2.181861

1.061191

0.000000

.00000

8

0.980486 -1.080305

0.000000

8

-1.465239 -0.835174

0.000000

8

1

-.11748 2.03151

Adiabatic excitation energies from So to the and n excited states (in kcal mol-1).
So

Son

Enol

Keto

Enol

Keto

HF(CIS)

59.3

67.8

104.6

100.1

MP2//HF(CIS-MP2//CIS)

110.3

110.5

141.0

125.4

B3LYP

61.0

63.1

86.7

73.8

QCISD

63.8

64.0

90.9

76.2

CCSD(T)//QCISD

69.6

66.1

94.2

78.4

CASSCF

83.0

91.6

129.4

106.7

CASSCF//HF(CIS)

86.3

86.6

132.0

112.0

CASSCF//QCISD

67.5

73.2

108.1

94.2

CASPT2//HF(CIS)

77.5

73.6

108.2

83.7

CASPT2//QCISD

61.1

65.8

86.5

75.5

CASPT2//CASSCF

73.9

71.8

106.1

82.2

Keto-enol relative energies and proton transfer energy barriers (in kcal mol -1), both referred to the enol structure, for the ground state and the *
and n* excited states.


HF(CIS)
MP2//HF(CIS-MP2//CIS)
B3LYPa
B3LYP//(HF-CIS)
B3LYP//CASSCF
B3LYP//QCISD
QCISD
CCSD(T)//QCISD
CASSCF
CASSCF//HF(CIS)
CASSCF//B3LYP
CASSCF//QCISD
CASPT2//HF(CIS)
CASPT2//B3LYP
CASPT2//QCISD
CASPT2//CASSCF
a

Ek-e
-8.7
-7.1
-6.9 (-7.3)
-7.9
-8.2
-7.3
-6.0
-5.2
-11.1
-12.3c
-14.1
-11.7
-3.6c
-1.9
-3.5
-4.0

Values in parenthesis have been obtained using the D95++** basis set.



*

So
E‡ts-e
8.7
0.6
0.9 (1.1)
-0.9
-1.5
0.3
4.5
3.9
11.1
9.3c
6.2
9.8
3.9c
6.7
5.2
3.2

Ek-e
-0.1
-6.9
-4.8 (-5.1)
-4.8
-5.4
-4.9
-2.1
-1.7
2.3
-5.5
-6.6
-6.0
2.4
0.9
1.2
-0.8

n*

E‡ts-e
26.1
4.2
3.4 (3.6)
6.8
0.3
2.8
9.5
8.2
36.8
33.4
18.8
21.6
7.0
5.3
6.9
4.5

Ek-e
-13.1
-22.7
-19.8 (-19.7)
-17.9
-20.4
-19.8
-21.2
-21.0
-25.0
-19.5
-26.0
-25.6
-19.5
-19.3
-19.1
-19.0

E‡ts-e
34.3
4.1
2.4 (2.9)
12.0
0.9
2.1
7.8
5.8
29.4
42.5
20.6
26.3
7.8
6.0
4.1
1.1

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