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|
RHF/ROHF-SCF BENCHMARKS FOR MOST BASIS SETS IN PSI 3.2
============================================================
DZ
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.497637244627
HELIUM 1 0
LITHIUM 2 -7.431735191175
BERYLLIUM 1 0
BORON 2 -24.526414926065
CARBON 3 -37.684507826551
NITROGEN 4 -54.394391931586
OXYGEN 3 -74.800539168678
FLUORINE 2 -99.394270194636
NEON 1 -128.522354401805
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 -241.855016689058
SILICON 3 -288.829528461100
PHOSPHORUS 4 -340.688824712480
SULFUR 3 -397.468333629574
CHLORINE 2 -459.435771410336
ARGON 1 0
GOOD to 10E-6 for available benchmarks
DZ-DIF
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499291554055
HELIUM 1 0
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 -24.526445635753
CARBON 3 -37.684606530551
NITROGEN 4 -54.394615208093
OXYGEN 3 -74.801365018585
FLUORINE 2 -99.395556507191
NEON 1 0
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 -241.856514666604
SILICON 3 -288.830736099578
PHOSPHORUS 4 -340.689998205405
SULFUR 3 -397.470383024252
CHLORINE 2 -459.438483240631
ARGON 1 0
** NO benchmarks on EMSL website
DZP
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.497637244627
HELIUM 1 0
LITHIUM 2 -7.432407980514
BERYLLIUM 1 -14.572020172884
BORON 2 -24.526672997349
CARBON 3 -37.684620546503
NITROGEN 4 -54.394408457391
OXYGEN 3 -74.800582519397
FLUORINE 2 -99.394326609628
NEON 1 -128.522394354110
SODIUM 2 -161.838259817680
MAGNESIUM 1 0
ALUMINUM 2 -241.855272868856
SILICON 3 -288.829610114940
PHOSPHORUS 4 -340.688871260727
SULFUR 3 -397.468488925161
CHLORINE 2 -459.436034314703
ARGON 1 0
** No Benchmarks on EMSL website
DZP-DIF
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499291554055
HELIUM 1 0
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 -24.526700579726
CARBON 3 -37.684755829774
NITROGEN 4 -54.394674134330
OXYGEN 3 -74.801449568747
FLUORINE 2 -99.395695181825
NEON 1 0
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 -241.856715575507
SILICON 3 -288.830805006489
PHOSPHORUS 4 -340.690041322374
SULFUR 3 -397.470519096734
CHLORINE 2 -459.438674773311
ARGON 1 0
** No Benchmarks on EMSL website
STO-3G
ATOM MULTIPLICITY ENERGY CORRECTED
___________ _______________ _________________ _____________
HYDROGEN 2 -0.466581849557
HELIUM 1 -3.863496900275 (A) -2.807784
LITHIUM 2 -7.315525981281
BERYLLIUM 1 -14.351880476202
BORON 2 -24.148988598854
CARBON 3 -37.198392563732
NITROGEN 4 -53.719010162594
OXYGEN 3 -73.804150233256
FLUORINE 2 -97.986504958736
NEON 1 -126.604524996805 (B) -126.132546
SODIUM 2 -159.668211391173
MAGNESIUM 1 -197.007353899716
ALUMINUM 2 -238.858358218039
SILICON 3 -285.466211176107
PHOSPHORUS 4 -336.868769454998
SULFUR 3 -393.130219395614
CHLORINE 2 -454.542192513669
ARGON 1 -521.222880797749
(A) - due to absence of virtual orbitals
(B) - EMSL result might be wrong - matched Qchem
3-21G
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.496198636018
HELIUM 1 -2.835679873641
LITHIUM 2 -7.381510895412
BERYLLIUM 1 -14.486820239557
BORON 2 -24.389634350332
CARBON 3 -37.480388809905
NITROGEN 4 -54.103658252305
OXYGEN 3 -74.392511791342
FLUORINE 2 -98.844645110066
NEON 1 -127.803824528207
SODIUM 2 -160.854041000679
MAGNESIUM 1 -198.468103018526
ALUMINUM 2 -240.551024456837
SILICON 3 -287.344418880653
PHOSPHORUS 4 -339.000027178663
SULFUR 3 -395.551083382909
CHLORINE 2 -457.276413674084
ARGON 1 -524.342962462838
6-31G
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.498232909203
HELIUM 1 -2.855160426154
LITHIUM 2 -7.431234989980
BERYLLIUM 1 -14.566764052064
BORON 2 -24.519347995877
CARBON 3 -37.676865624803
NITROGEN 4 -54.382051112280
OXYGEN 3 -74.778234218947
FLUORINE 2 -99.360218165899
NEON 1 -128.473876870674 (A)
SODIUM 2 -161.841391981609
MAGNESIUM 1 -199.595219248051
ALUMINUM 2 -241.854168787954
SILICON 3 -288.828425416014
PHOSPHORUS 4 -340.688936639665
SULFUR 3 -397.471064779184
CHLORINE 2 -459.442771468144
ARGON 1 -526.772151092032
(A) - Matched Q.Chem - Differs from EMSL
6-31G*
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.498232909203
HELIUM 1 -2.855160426154
LITHIUM 2 -7.431368776351 (A)
BERYLLIUM 1 -14.566944381255
BORON 2 -24.519418719865
CARBON 3 -37.677126588491
NITROGEN 4 -54.382311259804
OXYGEN 3 -74.778966140122
FLUORINE 2 -99.361792117181
NEON 1 -128.474406519890
SODIUM 2 -161.841402032256
MAGNESIUM 1 -199.595610917992
ALUMINUM 2 -241.854779656685
SILICON 3 -288.829149133670
PHOSPHORUS 4 -340.689985850363
SULFUR 3 -397.472327066074 (A)
CHLORINE 2 -459.444218963781 (A)
ARGON 1 -526.773744920946
(A) - Differ by 10E-5
6-31G**
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.498232909203
HELIUM 1 -2.855160426154
LITHIUM 2 -7.431368776351
BERYLLIUM 1 -14.566944381255
BORON 2 -24.519418719865
CARBON 3 -37.677126588491
NITROGEN 4 -54.382311259804
OXYGEN 3 -74.778966140122
FLUORINE 2 -99.361792117181
NEON 1 -128.474406519890
SODIUM 2 -161.841402032256
MAGNESIUM 1 -199.595610917992
ALUMINUM 2 -241.854779656685
SILICON 3 -288.829149133670
PHOSPHORUS 4 -340.689985850363
SULFUR 3 -397.472327066074
CHLORINE 2 -459.444218963781
ARGON 1 -526.773744920946
** GOOd for available benchmarks
6-31+G*
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.498232909203
HELIUM 1 -2.855160426154
LITHIUM 2 -7.431559349892
BERYLLIUM 1 -14.569732006369
BORON 2 -24.523625933945
CARBON 3 -37.679835087858
NITROGEN 4 -54.383092153408
OXYGEN 3 -74.781450450038
FLUORINE 2 -99.368358980209
NEON 1 -128.483910592426
SODIUM 2 -161.841410081503
MAGNESIUM 1 -199.595725844499
ALUMINUM 2 -241.855070655808
SILICON 3 -288.829542293873
PHOSPHORUS 4 -340.690323377340
SULFUR 3 -397.472985992144
CHLORINE 2 -459.444940985609
ARGON 1 -526.774658571236
** NO benchmarks available
6-311G
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499809815273
HELIUM 1 -2.859895424569
LITHIUM 2 -7.432005167368
BERYLLIUM 1 -14.571873937225
BORON 2 -24.526801180235
CARBON 3 -37.684800524745
NITROGEN 4 -54.394736692059
OXYGEN 3 -74.800191538610
FLUORINE 2 -99.393399775349
NEON 1 -128.522553053990
SODIUM 2 -161.845883802733
MAGNESIUM 1 -199.606555987365
ALUMINUM 2 -241.869963926608
SILICON 3 -288.847677050840
PHOSPHORUS 4 -340.707048460158
SULFUR 3 -397.494544773017
CHLORINE 2 -459.469273087335
ARGON 1 -526.806626230290
** Good for available benchmarks
6-311G*
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499809815273
HELIUM 1 -2.859895424569
LITHIUM 2 -7.432005167368
BERYLLIUM 1 -14.571873937225
BORON 2 -24.526824198571
CARBON 3 -37.684824482238
NITROGEN 4 -54.394736692059
OXYGEN 3 -74.800210071651
FLUORINE 2 -99.393418665542
NEON 1 -128.522553053990
SODIUM 2 -161.845883802733
MAGNESIUM 1 -199.606555987365
ALUMINUM 2 -241.869965592657
SILICON 3 -288.847681401397
PHOSPHORUS 4 -340.707048460158
SULFUR 3 -397.494551362729
CHLORINE 2 -459.469283205299
ARGON 1 -526.806626230290
** GOOD for available Benchmarks
6-311+G*
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499809815273 (A)
HELIUM 1 -2.859895424569
LITHIUM 2 -7.432005478111
BERYLLIUM 1 -14.571941339850
BORON 2 -24.527085632781
CARBON 3 -37.685238912393
NITROGEN 4 -54.395312831022
OXYGEN 3 -74.802097266899
FLUORINE 2 -99.396335917946
NEON 1 -128.526632169957
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 0
SILICON 3 0
PHOSPHORUS 4 0
SULFUR 3 0
CHLORINE 2 0
ARGON 1 0
(A) - differs by ~10E-5
6-311G**
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499809815273
HELIUM 1 -2.859895424569
LITHIUM 2 -7.432005167368
BERYLLIUM 1 -14.571873937225
BORON 2 -24.526824198571
CARBON 3 -37.684824482238
NITROGEN 4 -54.394736692059
OXYGEN 3 -74.800210071651
FLUORINE 2 -99.393418665542
NEON 1 -128.522553053990
SODIUM 2 -161.845883802733
MAGNESIUM 1 -199.606555987365
ALUMINUM 2 -241.869965592657
SILICON 3 -288.847681401397
PHOSPHORUS 4 -340.707048460158
SULFUR 3 -397.494551362729
CHLORINE 2 -459.469283205299
ARGON 1 -526.806626230290
** NO benchmarks available
6-311G(2d,2p)
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499809815273
HELIUM 1 -2.859895424569
LITHIUM 2 -7.432005167368
BERYLLIUM 1 -14.571873937225
BORON 2 -24.526851221207
CARBON 3 -37.684848235685
NITROGEN 4 -54.394736692059
OXYGEN 3 -74.800236034606
FLUORINE 2 -99.393440081293
NEON 1 -128.526632169957
SODIUM 2 -161.845883802733
MAGNESIUM 1 -199.606555987365
ALUMINUM 2 -241.869996158705
SILICON 3 -288.847719137349
PHOSPHORUS 4 -340.707048460158
SULFUR 3 -397.494595252629
CHLORINE 2 -459.469330324600
ARGON 1 -526.806626230290
** NO BENCHMARKS
6-311G(2df,2pd)
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499809815273
HELIUM 1 -2.859895424569
LITHIUM 2 -7.432005167368
BERYLLIUM 1 -14.571873937225
BORON 2 -24.526851237764
CARBON 3 -37.684848249168
NITROGEN 4 -54.394736692059
OXYGEN 3 -74.801011680132
FLUORINE 2 -99.394142427235
NEON 1 -128.522553053990
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 0
SILICON 3 0
PHOSPHORUS 4 0
SULFUR 3 0
CHLORINE 2 0
ARGON 1 0
** NO BENCHMARKS
6-311++G**
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499817915630
HELIUM 1 0 (A)
LITHIUM 2 -7.432005478111
BERYLLIUM 1 -14.571941339850
BORON 2 -24.527085632781
CARBON 3 -37.685238912393
NITROGEN 4 -54.395312831022
OXYGEN 3 -74.802097266899
FLUORINE 2 -99.396335917946
NEON 1 -128.526632169957
SODIUM 2 -161.845940327332
MAGNESIUM 1 -199.606621929968
ALUMINUM 2 -241.870079108851
SILICON 3 -288.847818841807
PHOSPHORUS 4 -340.708823575560
SULFUR 3 -397.495899197192
CHLORINE 2 -459.470436179239
ARGON 1 -526.806925417944
(A) Removed for He because of inconsistency in EMSL website
** NO Benchmarks available
6-311++G(2d,2p)
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499817915630
HELIUM 1 0
LITHIUM 2 -7.432005478111
BERYLLIUM 1 -14.571941339850
BORON 2 -24.527112365156
CARBON 3 -37.685262426165
NITROGEN 4 -54.395312831022
OXYGEN 3 -74.802121977523
FLUORINE 2 -99.396356279797
NEON 1 -128.526632169957
SODIUM 2 -161.845940327332
MAGNESIUM 1 -199.606621929968
ALUMINUM 2 -241.870109939590
SILICON 3 -288.847856831635
PHOSPHORUS 4 -340.708823575560
SULFUR 3 -397.495943251681
CHLORINE 2 -459.470483608716
ARGON 1 -526.806925417944
** NO BENCHMARKS
6-311++G(3df,3pd)
ATOM MULTIPLICITY ENERGY (UHF)
___________ _______________ _________________
HYDROGEN 2 -0.499817915630
HELIUM 1 0
LITHIUM 2 -7.432026884832
BERYLLIUM 1 -14.571941339850
BORON 2 -24.531080634179
CARBON 3 -37.690252507421
NITROGEN 4 -54.398892478974
OXYGEN 3 -74.809340134292
FLUORINE 2 -99.401809016019
SODIUM 2 -161.845982723223
MAGNESIUM 1 -199.606621929968
ALUMINUM 2 -241.873997053909
SILICON 3 -288.852093671946
PHOSPHORUS 4 -340.709174322154
SULFUR 3 -397.502849331640
CHLORINE 2 -459.477193424049
ARGON 1 -526.806925417944
(A) - EMSL enegy is too high - must be wrong
** All UHF energies good for available benchmarks
TZ2P
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499809329308
HELIUM 1 0
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 -24.528251107552
CARBON 3 -37.687259132372
NITROGEN 4 -54.398772068272
OXYGEN 3 -74.807993891833
FLUORINE 2 -99.405755339975
NEON 1 0
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 -241.870316408694
SILICON 3 -288.848000664357
PHOSPHORUS 4 -340.711487060545
SULFUR 3 -397.497949049640
CHLORINE 2 -459.473523610662
ARGON 1 0
** NO benchmarks available
TZ2PF
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499809678101
HELIUM 1 0
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 -24.528251224729
CARBON 3 -37.687259481400
NITROGEN 4 -54.398772071571
OXYGEN 3 -74.808770733570
FLUORINE 2 -99.406460526114
NEON 1 0
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 -241.870349543469
SILICON 3 -288.848029254908
PHOSPHORUS 4 -340.711512548316
SULFUR 3 -397.499114626898
CHLORINE 2 -459.474626160998
ARGON 1 0
** No Benchmarks available
TZ-DIF
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499816855441
HELIUM 1 0
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 -24.528202896951
CARBON 3 -37.687200166226
NITROGEN 4 -54.398769305226
OXYGEN 3 -74.808052706023
FLUORINE 2 -99.405801208581
NEON 1 0
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 -241.870051565449
SILICON 3 -288.847822753256
PHOSPHORUS 4 -340.711353054958
SULFUR 3 -397.497878721752
CHLORINE 2 -459.473532951943
ARGON 1 0
** No Benchmarks available
TZ2P-DIF
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499816855441
HELIUM 1 0
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 -24.528259271359
CARBON 3 -37.687310077325
NITROGEN 4 -54.398978384590
OXYGEN 3 -74.808292512284
FLUORINE 2 -99.405899168437
NEON 1 0
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 -241.870379890119
SILICON 3 -288.848159003147
PHOSPHORUS 4 -340.711710504573
SULFUR 3 -397.498347228346
CHLORINE 2 -459.473999196523
ARGON 1 0
TZ2PF-DIF
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499816868824
HELIUM 1 0
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 -24.528259288831
CARBON 3 -37.687310091693
NITROGEN 4 -54.398980471701
OXYGEN 3 -74.809072802690
FLUORINE 2 -99.406605126160
NEON 1 0
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 -241.870408141027
SILICON 3 -288.848192497481
PHOSPHORUS 4 -340.711729513972
SULFUR 3 -397.499494399605
CHLORINE 2 -459.475080323318
ARGON 1 0
** NO Benchmarks available
cc-pVDZ
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499278403420
HELIUM 1 -2.855160477243
LITHIUM 2 -7.432419879671
BERYLLIUM 1 -14.572337630953
BORON 2 -24.526590905984
CARBON 3 -37.682417881459
NITROGEN 4 -54.388414237010
OXYGEN 3 -74.787513074624
FLUORINE 2 -99.371861940121
NEON 1 -128.488775551741
SODIUM 2 -161.853026643466
MAGNESIUM 1 -199.608297028624
ALUMINUM 2 -241.870133423645
SILICON 3 -288.846436923072
PHOSPHORUS 4 -340.709014116419
SULFUR 3 -397.492839749214
CHLORINE 2 -459.467180586900
ARGON 1 -526.799865309746
** GOOD
cc-pVTZ
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499809811302
HELIUM 1 -2.861153344784
LITHIUM 2 -7.432678855853 (A)
BERYLLIUM 1 -14.572873468246
BORON 2 -24.528146568456
CARBON 3 -37.686708051384
NITROGEN 4 -54.397357845084
OXYGEN 3 -74.805644422530
FLUORINE 2 -99.400935272237
NEON 1 -128.531861636321
SODIUM 2 -161.857995943929
MAGNESIUM 1 -199.613347413732
ALUMINUM 2 -241.875130651755
SILICON 3 -288.852151495553
PHOSPHORUS 4 -340.715983819753
SULFUR 3 -397.503612355256
CHLORINE 2 -459.479836583307
ARGON 1 -526.813133800132
(A) - Differs by ~10E-4 - EMSL data is wrong
** Good
cc-pVQZ
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499945568583
HELIUM 1 -2.861514227228
LITHIUM 2 -7.432695138246
BERYLLIUM 1 -14.572968127199
BORON 2 -24.528964489422
CARBON 3 -37.688298401297
NITROGEN 4 -54.400175898647
OXYGEN 3 -74.810843555206
FLUORINE 2 -99.408951851939
NEON 1 -128.543469659121
SODIUM 2 -161.858676445039
MAGNESIUM 1 -199.614232906402
ALUMINUM 2 -241.876477288820
SILICON 3 -288.854107076347
PHOSPHORUS 4 -340.718334713809
SULFUR 3 -397.506630728752
CHLORINE 2 -459.483237253744
ARGON 1 -526.816780174368
** GOOD
cc-pV(D+d)Z
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
ALUMINUM 2 -241.870145963880
SILICON 3 -288.846458249681
PHOSPHORUS 4 -340.709014116419
SULFUR 3 -397.492870324665
CHLORINE 2 -459.467218370376
ARGON 1 -526.799865309746
** NO Benchmarks
cc-pV(T+d)Z
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
ALUMINUM 2 -241.875140901873
SILICON 3 -288.852168818182
PHOSPHORUS 4 -340.715983819753
SULFUR 3 -397.503633199290
CHLORINE 2 -459.479863491710
ARGON 1 -526.813133800132
** No Benchmarks
cc-pV(Q+D)Z
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
ALUMINUM 2 -241.876484186259
SILICON 3 -288.854116854921
PHOSPHORUS 4 -340.718334713809
SULFUR 3 -397.506642615501
CHLORINE 2 -459.483250872960
ARGON 1 -526.816780174368
** NO benchmarks
cc-pCVDZ
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
BORON 2 -24.526608788100
CARBON 3 -37.682450436518
NITROGEN 4 -54.388460565131
OXYGEN 3 -74.787613835368
FLUORINE 2 -99.371994702304
NEON 1 -128.488925929371
** NO benchmarks
cc-pCVTZ
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
BORON 2 -24.528156903144
CARBON 3 -37.686730083574
NITROGEN 4 -54.397384373610
OXYGEN 3 -74.805706558135
FLUORINE 2 -99.401019912078
NEON 1 -128.531955132054
** NO Benchmarks
cc-pCVQZ
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
BORON 2 -24.528974806270
CARBON 3 -37.688317597796
NITROGEN 4 -54.400197018411
OXYGEN 3 -74.810893682481
FLUORINE 2 -99.409028791394
NEON 1 -128.543569794322
** NO Benchmarks
aug-cc-pVDZ
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499334315440
HELIUM 1 -2.855704667710
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 -24.526872533718
CARBON 3 -37.683129527037
NITROGEN 4 -54.389870729086
OXYGEN 3 -74.790958626999
FLUORINE 2 -99.377068840441
NEON 1 -128.496349730541
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 -241.870520158135
SILICON 3 -288.847041529735
PHOSPHORUS 4 -340.709814214018
SULFUR 3 -397.494303215725
CHLORINE 2 -459.468477526714
ARGON 1 -526.800972402538
** GOOD
aug-cc-pVTZ
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499821176024
HELIUM 1 -2.861183426116
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 -24.528202159580
CARBON 3 -37.686836739942
NITROGEN 4 -54.397609522657
OXYGEN 3 -74.806508391747
FLUORINE 2 -99.402083121383
NEON 1 -128.533272825200
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 -241.875286585365 (A)
SILICON 3 -288.852357462037
PHOSPHORUS 4 -340.716123552916
SULFUR 3 -397.504005073456
CHLORINE 2 -459.480198545782
ARGON 1 -526.813352167186
(A) - EMSL data is wrong
** GOOD
aug-cc-pVQZ
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 -0.499948321469
HELIUM 1 -2.861521995632
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 -24.528975116825
CARBON 3 -37.688322855010
NITROGEN 4 -54.400224914196
OXYGEN 3 -74.811064141934
FLUORINE 2 -99.409209020633
NEON 1 -128.543755937285
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 -241.876489365554
SILICON 3 -288.854121108769
PHOSPHORUS 4 -340.718349317360
SULFUR 3 -397.506701109020
CHLORINE 2 -459.483292315747
ARGON 1 -526.816804869225
** GOOD
aug-cc-pV(D+d)Z
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 0
HELIUM 1 0
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 0
CARBON 3 0
NITROGEN 4 0
OXYGEN 3 0
FLUORINE 2 0
NEON 1 0
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 -241.870532863518
SILICON 3 -288.847062536596
PHOSPHORUS 4 -340.709814214018
SULFUR 3 -397.494332494142
CHLORINE 2 -459.468514551606
ARGON 1 -526.800972402538
** NO Benchmarks
aug-cc-pV(T+d)Z
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 0
HELIUM 1 0
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 0
CARBON 3 0
NITROGEN 4 0
OXYGEN 3 0
FLUORINE 2 0
NEON 1 0
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 -241.875297361172
SILICON 3 -288.852374484754
PHOSPHORUS 4 -340.716123552916
SULFUR 3 -397.504025954018
CHLORINE 2 -459.480223630791
ARGON 1 -526.813352167186
** No Benchmarks
aug-cc-pV(Q+d)Z
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 0
HELIUM 1 0
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 0
CARBON 3 0
NITROGEN 4 0
OXYGEN 3 0
FLUORINE 2 0
NEON 1 0
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 -241.876496034889
SILICON 3 -288.854129818244
PHOSPHORUS 4 -340.718349317360
SULFUR 3 -397.506711522978
CHLORINE 2 -459.483304686902
ARGON 1 -526.816804869225
** NO Benchmarks
aug-cc-pCVDZ
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 0
HELIUM 1 0
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 -24.526887128155
CARBON 3 -37.683154009940
NITROGEN 4 -54.389902981976
OXYGEN 3 -74.791028973012
FLUORINE 2 -99.377158927733
NEON 1 0
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 0
SILICON 3 0
PHOSPHORUS 4 0
SULFUR 3 0
CHLORINE 2 0
ARGON 1 0
** NO benchmarks
aug-cc-pCVTZ
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 0
HELIUM 1 0
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 -24.528214394541
CARBON 3 -37.686862278640
NITROGEN 4 -54.397642273226
OXYGEN 3 -74.806582852266
FLUORINE 2 -99.402184743845
NEON 1 -128.533390440504
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 0
SILICON 3 0
PHOSPHORUS 4 0
SULFUR 3 0
CHLORINE 2 0
ARGON 1 0
aug-cc-pCVQZ
ATOM MULTIPLICITY ENERGY
___________ _______________ _________________
HYDROGEN 2 0
HELIUM 1 0
LITHIUM 2 0
BERYLLIUM 1 0
BORON 2 -24.528985404444
CARBON 3 -37.688341858717
NITROGEN 4 -54.400245405580
OXYGEN 3 -74.811112819000
FLUORINE 2 -99.409283697211
NEON 1 -128.543852929439
SODIUM 2 0
MAGNESIUM 1 0
ALUMINUM 2 0
SILICON 3 0
PHOSPHORUS 4 0
SULFUR 3 0
CHLORINE 2 0
ARGON 1 0
** NO benchmarks
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