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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 -152.769192
G3B3 -152.771863
G3MP2 -152.689553
G4 -152.798655
CBS-Q -152.677919

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 -151.189404 -151.983216 -152.030457 -152.056060 -152.070486 -152.075106 -152.102918 -152.066727 -152.122918 -152.124459 -152.121260 -152.063289 -152.122634 -152.137422 -152.089923 -152.128370 -152.139292  
density functional LSDA -149.910076 -151.248081 -151.248081 -152.055126 -152.101308 -152.121177 -152.149423 -152.152486 -152.178641 -152.133874     -152.203887 -152.123511 -152.204510   -152.166998 -152.215568   -152.204509
SVWN   -151.248081     -152.101308 -152.121177 -152.149423 -152.152486 -152.178641 -152.133874       -152.123511 -152.204510   -152.166998 -152.215568    
BLYP -150.604791 -151.925985 -151.925985 -152.748538 -152.789571 -152.810027 -152.841252 -152.844759 -152.869431 -152.822590     -152.895300 -152.811548 -152.892667          
B1B95 -150.627688 -151.910062 -151.910062 -152.724428 -152.767903 -152.767903 -152.812006 -152.815529 -152.841737 -152.801441     -152.863653 -152.794872 -152.862625   -152.832092 -152.871402   -152.862062
B3LYP -150.664638 -151.970911 -151.970911 -152.787745 -152.830148 -152.851492 -152.877718 -152.881596 -152.907078 -152.863560   -152.935995 -152.930791 -152.854444 -152.929382 -152.947775 -152.896792 -152.939678 -152.951766  
B3LYPultrafine   -151.972382     -152.830148   -152.877720         -152.935996 -152.930793 -152.854443 -152.929384   -152.896795 -152.939679    
B3PW91 -150.629376 -151.920401 -151.920401 -152.731298 -152.774249 -152.795938 -152.817989 -152.821890 -152.848559 -152.807745     -152.870480 -152.800779 -152.869811          
mPW1PW91 -150.649076 -151.934240 -151.934240 -152.745109 -152.788345 -152.810493 -152.832520 -152.835403 -152.862358 -152.822253     -152.884566 -152.815531 -152.883646   -152.852162 -152.892594    
M06-2X -150.657391 -151.899981 -151.899981 -152.716349 -152.759298 -152.779909 -152.800563 -152.811714 -152.836854 -152.793703     -152.856961 -152.790194 -152.860465   -152.825590 -152.868451    
PBEPBE -150.499512 -151.798018 -151.798018 -152.616355 -152.658755 -152.679961 -152.707863 -152.707975 -152.734311 -152.691859   -152.764807 -152.759119 -152.683066 -152.757091   -152.727136 -152.768804    
PBEPBEultrafine   -151.801631     -152.658753   -152.707865         -152.764808 -152.759121 -152.683065 -152.757090   -152.727136 -152.768808    
PBE1PBE -150.527559 -151.808480 -151.808480 -152.620206 -152.663924 -152.663924 -152.708662 -152.710069 -152.737249 -152.697751     -152.759615 -152.691092 -152.758778   -152.728065 -152.767903    
HSEh1PBE -150.538226 -151.822812 -151.822812 -152.633784 -152.677417 -152.699597 -152.722117 -152.724069 -152.750935 -152.711130     -152.773599 -152.703800 -152.772652   -152.741081 -152.781713    
TPSSh   -151.967491 -151.967491 -152.778566 -152.818985 -152.839326 -152.862134 -152.868301         -152.916066 -152.846533 -152.914148   -152.883755 -152.923584    
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 -152.482069 -152.520277 -152.577099 -152.559735     -152.595799 -152.473925 -152.674528 -152.765109 -152.535285 -152.697267 -152.773860  
MP3         -152.416342   -152.462693           -152.567364 -152.482145 -152.654622          
MP3=FULL         -152.420799   -152.490053           -152.602525 -152.486428 -152.682034          
MP4   -151.451758     -152.425961       -152.563600       -152.585523 -152.493427 -152.675667   -152.557472 -152.695663    
MP4=FULL   -151.455139     -152.430449       -152.602112         -152.497691 -152.703172   -152.562117 -152.726862    
B2PLYP -150.454449 -151.788851 -151.788851 -152.601961 -152.682244 -152.711333 -152.737141 -152.740378 -152.775790 -152.748024     -152.799250 -152.719415 -152.823775   -152.767487 -152.836989    
B2PLYP=FULL -150.454505 -151.789917 -151.789917 -152.602575 -152.683665 -152.712904 -152.738785 -152.750935 -152.786474 -152.752059     -152.808945 -152.720775 -152.831662   -152.768956 -152.845861    
B2PLYP=FULLultrafine         -152.560392                              
Configuration interaction CID   -151.431546 -151.431546 -152.231102 -152.389349     -152.462911                        
CISD   -151.433193 -151.433193 -152.232291 -152.390352     -152.464630                        
Quadratic configuration interaction QCISD   -151.450506 -151.450506 -152.252828 -152.423007 -152.468401 -152.492450 -152.498545 -152.553846 -152.563828     -152.574974 -152.487773 -152.658748   -152.546424 -152.676219    
QCISD(T)         -152.426971               -152.585010 -152.494158 -152.674198   -152.556710 -152.693444    
Coupled Cluster CCD   -151.448036 -151.448036 -152.250886 -152.421217 -152.466391 -152.488980 -152.495819 -152.550944 -152.561997     -152.571218 -152.485725 -152.655703   -152.542330 -152.672399    
CCSD         -152.422685               -152.574138 -152.487427 -152.658057 -152.709782 -152.545252 -152.675223 -152.716136  
CCSD=FULL         -152.427102               -152.609217 -152.491630 -152.685278 -152.771972 -152.549820 -152.706155 -152.778031  
CCSD(T)   -151.453320     -152.426852   -152.498757         -152.681236 -152.584586 -152.494006 -152.673848 -152.728219 -152.556245 -152.692966 -152.735303  
CCSD(T)=FULL         -152.431318               -152.619813 -152.498249 -152.701300 -152.790894 -152.560863 -152.724129 -152.798835  

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 -33.710733 -33.671317 -33.718276 -152.034016 -152.034184
density functional B1B95 -34.268136 -34.308096        
B3LYP -34.319328 -34.356559 -34.323692 -34.366274 -152.843860 -152.844002
Moller Plesset perturbation MP2 -33.893373 -34.075138 -33.926466 -34.106374 -152.284370 -152.286739

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* -152.673556   -152.674856     -152.674856
MP4// B3LYP/6-31G*   -152.493103 -152.674233     -152.674233
MP4// MP2/6-31G*     -152.675277     -152.675277
Coupled Cluster CCSD// B3LYP/6-31G* -152.652330          
CCSD(T)// B3LYP/6-31G* -152.668972   -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 -151.182384 -152.029115 -152.069556 -152.124047 -152.128271
density functional B3LYP_cp -151.957723 -152.824165 -152.876368 -152.935370 -152.939404
B3LYP_cp_opt -151.959600 -152.827105 -152.876421 -152.935525 -152.939598
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 -151.785557 -152.655111 -152.706431 -152.764240 -152.768716
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 -151.425064 -152.402264 -152.474006 -152.653638 -152.665503
Coupled Cluster CCSD(T)_cp -151.440842 -152.423340 -152.496169 -152.680084 -152.692216
CCSD(T)_cp_opt -151.442877 -152.423764 -152.496349 -152.680121 -152.692228
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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