National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

Energies for H2OH2O (water dimer)

Energies in hartrees. ( What's a hartree?)
Click on an entry for additional computational results such as vibrational frequencies, optimized geometries, etc.
Energies in hartrees
Methods with predefined basis sets
composite G1 -152.662223
G2MP2 -152.664875
G2 -152.669109
G3 -152.769199
G3B3 -152.771865
G3MP2 -152.689553
G4 -152.798655
CBS-Q -152.677917

Energies in hartrees
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -149.941244 -151.189404 -151.189403 -151.983211 -152.030457 -152.056058 -152.070486 -152.075105 -152.102913 -152.066727 -152.122918 -152.124460 -152.121260 -152.063289 -152.122631 -152.137422 -152.089915 -152.128370 -152.139292  
density functional LSDA -149.910076 -151.248081 -151.248081 -152.055125 -152.101308 -152.121177 -152.149426 -152.152486 -152.180561 -152.133874     -152.203887 -152.123511 -152.204509   -152.166999 -152.215568   -152.204509
SVWN   -151.248081     -152.103035 -152.123095 -152.149423 -152.152486 -152.178641 -152.133874     -152.203887 -152.125715 -152.204510   -152.166997 -152.215568    
BLYP -150.604791 -151.925985 -151.925985 -152.748537 -152.789571 -152.810027 -152.841252 -152.844760 -152.869431 -152.822590     -152.895300 -152.811548 -152.892663   -152.860360 -152.905291    
B1B95 -150.627688 -151.910062 -151.910062 -152.724428 -152.767902 -152.767903 -152.812006 -152.815529 -152.841737 -152.801441     -152.863653 -152.794872 -152.862625   -152.832092 -152.871402   -152.862062
B3LYP -150.664639 -151.970911 -151.970908 -152.787745 -152.830148 -152.851492 -152.877718 -152.881596 -152.907077 -152.863560   -152.935995 -152.930791 -152.854444 -152.929382 -152.947775 -152.896792 -152.939678 -152.951766  
B3LYPultrafine   -151.970909     -152.830148 -152.851500 -152.877720 -152.881613       -152.935996 -152.930793 -152.854443 -152.929384   -152.896795 -152.939679    
B3PW91 -150.629376 -151.920400 -151.920400 -152.730211 -152.774249 -152.795938 -152.817988 -152.821505 -152.848555 -152.807745     -152.870479 -152.800779 -152.869811   -152.837444 -152.878470    
mPW1PW91 -150.649076 -151.934240 -151.934240 -152.745109 -152.788339 -152.810493 -152.832520 -152.834950 -152.861865 -152.822254     -152.884561 -152.815521 -152.883645   -152.852162 -152.892593    
M06-2X -150.657402 -151.899981 -152.759298 -152.716349 -152.759298 -152.779911 -152.800563 -152.811714 -152.836853 -152.793702     -152.856961 -152.790196 -152.860465   -152.825619 -152.868451    
PBEPBE -150.499513 -151.801629 -151.801629 -152.616354 -152.658755 -152.679961 -152.707863 -152.707976 -152.734316 -152.691864   -152.764807 -152.759119 -152.684530 -152.757088   -152.727136 -152.768806    
PBEPBEultrafine   -151.801631     -152.658753 -152.679961 -152.707865 -152.707973       -152.764808 -152.759121 -152.683070 -152.757090   -152.727136 -152.768808    
PBE1PBE -150.527559 -151.808479 -151.808479 -152.620206 -152.663924 -152.663934 -152.708662 -152.710086 -152.737249 -152.697751     -152.759615 -152.691091 -152.758781   -152.728065 -152.767903    
HSEh1PBE -150.538226 -151.822814 -151.822812 -152.633784 -152.677404 -152.699596 -152.722117 -152.724087 -152.750940 -152.711130     -152.773599 -152.703799 -152.772652   -152.741081 -152.781713    
TPSSh -150.690394 -151.967491 -151.967491 -152.778566 -152.818985 -152.839326 -152.862134 -152.868301 -152.893249 -152.851250     -152.916066 -152.846536 -152.914148 -152.931849 -152.883755 -152.923582 -152.935606  
wB97X-D -150.647583 -151.936440 -151.936429 -152.742581 -152.786349 -152.807934 -152.829358 -152.832685 -152.858874 -152.819099     -152.880662 -152.812066 -152.879532 -152.897293 -152.847700 -152.887855 -152.900508  
B97D3   -151.895701     -152.751184   -152.797449   -152.827530                 -152.860112    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 -150.022518 -151.435727 -151.435727 -152.239703 -152.405355 -152.450801 -152.476382 -152.482756 -152.539152 -152.545637   -152.654732 -152.561397 -152.469233 -152.647011 -152.704033 -152.530207 -152.666240 -152.711953 -152.647012
MP2=FULL -150.022712 -151.439391 -151.439391 -152.241817 -152.410273 -152.456240 -152.482068 -152.520275 -152.577099 -152.559735     -152.595799 -152.473925 -152.674527 -152.765109 -152.535285 -152.697266 -152.773860  
MP3         -152.416343   -152.462693           -152.567364 -152.482145 -152.654622          
MP3=FULL   -151.444168 -151.444168 -152.244188 -152.420799 -152.467675 -152.490053 -152.528681 -152.585816 -152.574428     -152.602525 -152.486428 -152.682034   -152.543991 -152.702605    
MP4   -151.451758     -152.425961       -152.563600       -152.585523 -152.493428 -152.675667   -152.557473 -152.695663    
MP4=FULL   -151.455138     -152.430449       -152.602111         -152.497690 -152.703172   -152.562117 -152.726862    
B2PLYP -150.454449 -151.788851 -151.788851 -152.601961 -152.682244 -152.711338 -152.737141 -152.740378 -152.775793 -152.748024     -152.799250 -152.719420 -152.823775   -152.767487 -152.836989    
B2PLYP=FULL -150.454505 -151.789917 -151.789916 -152.602576 -152.683665 -152.712904 -152.738785 -152.750935 -152.786474 -152.752059     -152.808945 -152.720775 -152.831662   -152.768956 -152.845859    
B2PLYP=FULLultrafine -150.424673 -151.706866 -151.706866 -152.516338 -152.560392 -152.583454 -152.604456 -152.608393 -152.634700 -152.594859     -152.656058 -152.588144 -152.655634   -152.623615 -152.663825    
Configuration interaction CID   -151.431546 -151.431546 -152.231102 -152.389349     -152.462908                        
CISD   -151.433193 -151.433193 -152.232291 -152.390352     -152.464629                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   -151.450506 -151.450506 -152.252828 -152.423008 -152.468401 -152.492450 -152.498545 -152.553846 -152.563829     -152.574974 -152.487773 -152.658748   -152.546424 -152.676219    
QCISD(T)         -152.426972     -152.505913         -152.585007 -152.494159 -152.674198   -152.556711 -152.693443    
QCISD(T)=FULL         -152.431438   -152.504323             -152.498402 -152.701646 -152.791244 -152.561328 -152.724598 -152.797655  
QCISD(TQ)         -152.428045   -152.499478             -152.495043 -152.674191 -152.727935 -152.556671 -152.693026 -152.735099  
QCISD(TQ)=FULL         -152.432509   -152.504693             -152.499283 -152.701611 -152.790450 -152.561283 -152.723968 -152.798491  
Coupled Cluster CCD   -151.448036 -151.448036 -152.250886 -152.421218 -152.466391 -152.488980 -152.495819 -152.550944 -152.561999     -152.571218 -152.485725 -152.655703   -152.542330 -152.672399    
CCSD         -152.422685         -152.563472     -152.574130 -152.487426 -152.658057 -152.709782 -152.545251 -152.675222 -152.715174  
CCSD=FULL         -152.427103         -152.577349     -152.609217 -152.491630 -152.685278 -152.771972 -152.549820 -152.706155 -152.778041  
CCSD(T)   -151.453320     -152.426852 -152.473949 -152.498757 -152.505644       -152.681236 -152.584586 -152.494006 -152.673848 -152.709606 -152.556245 -152.692966 -152.735304  
CCSD(T)=FULL         -152.431318               -152.619813 -152.498249 -152.701300 -152.790894 -152.560863 -152.724129 -152.798835  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

Energies in hartrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -33.666845 -33.710729 -33.670754 -33.718268 -152.033796 -152.034183
density functional B1B95 -34.268135 -34.308096        
B3LYP -34.319327 -34.356559 -34.325547 -34.366274 -152.843859 -152.844001
wB97X-D -34.307661 -34.346234 -34.313310 -34.355055 -152.795705 -152.795786
Moller Plesset perturbation MP2 -33.893372 -34.075138 -33.926466 -34.106374 -152.284370 -152.284907

Energies in hartrees
Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* -152.644498   -152.646266     -152.646266
MP2FC// B3LYP/6-31G* -152.642072 -152.468879 -152.645437     -152.645437
MP2FC// MP2FC/6-31G*     -152.646552 -152.529921 -152.665776 -152.646552
MP4// HF/6-31G* -152.122535   -152.122307     -152.674856
MP4// B3LYP/6-31G*   -152.059360 -152.116273     -152.674233
MP4// MP2/6-31G*     -152.118547     -152.675277
Coupled Cluster CCSD// B3LYP/6-31G* -152.652330          
CCSD(T)// B3LYP/6-31G* -152.115648   -152.672289      
CCSD// MP2FC/6-31G*       -152.544882 -152.674543  
CCSD(T)// MP2FC/6-31G*       -152.555993 -152.692536  

Energies in hartrees
Counterpoise corrected calculations (select basis sets)
3-21G 6-31G* 6-31+G** 6-311+G(3df,2pd) aug-cc-pVTZ
hartree fock HF_cp -151.181491 -152.028981 -152.069510 -152.124031 -152.128228
HF_cp_opt -75.585943 -76.010742 -76.031227 -76.059067 -76.061200
density functional B3LYP_cp -151.957723 -152.824165 -152.876368 -152.935370 -152.939404
B3LYP_cp_opt -75.973915 -76.408946 -76.434042 -76.464151 -76.466194
B3LYPultrafine_cp -151.951926 -152.824182 -152.876366 -152.935377 -152.939405
B3LYPultrafine_cp_opt -151.959597 -152.827105 -152.876420 -152.935524 -152.939596
PBEPBE_cp -151.778139 -152.652414 -152.706359 -152.764237 -152.768357
PBEPBE_cp_opt -75.886420 -76.322472 -76.348609 -76.378106 -76.380337
PBEPBEultrafine_cp -151.778131 -152.652289 -152.706357 -152.764235 -152.768358
PBEPBEultrafine_cp_opt -151.785559 -152.652967 -152.706430 -152.764239 -152.768717
Moller Plesset perturbation MP2_cp -151.423070 -152.401813 -152.473829 -152.653599 -152.665490
MP2_cp_opt -75.585198 -76.009734 -76.030310 -76.058253 -76.060246
Coupled Cluster CCSD(T)_cp -151.440842 -152.423340 -152.496169 -152.680084 -152.692216
CCSD(T)_cp_opt -75.584026 -76.009560 -76.030309 -76.058239 -152.126231
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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