National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
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XIII Vibrations
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

Energies for H2OHCOOH (Water formic acid dimer 2)

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 -265.847808
G2MP2 -265.846593
G2 -265.853955
G3B3 -266.049355
G3MP2 -265.884261
G4 -266.094456

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF   -263.301559     -264.781820   -264.816391       -264.907536 -264.908840 -264.781820       -264.914150  
density functional LSDA   -263.393156 -263.393156 -264.769648 -264.862524 -264.878937 -264.904470 -264.944742 -264.966520 -264.898536       -264.888599 -265.002013 -264.930236   -265.002013
SVWN   -264.862524     -264.862524   -264.862524           -264.997117          
BLYP         -266.120001                          
B1B95 -266.083956 -264.597893 -264.597893 -266.083956 -266.078997 -266.083956 -266.122278 -266.160748 -266.160748 -266.083956       -266.083956 -266.078997 -266.078997   -266.078997
B3LYP   -264.690943     -266.175587   -266.217721     -266.212302   -266.312843 -266.307792       -266.318288  
B3LYPultrafine   -264.690945     -266.175586   -266.217723         -266.312845         -266.318292  
M06-2X     -266.063565   -266.063565                          
PBEPBE   -264.406036     -265.889324   -265.932356         -266.024235         -266.029957  
PBEPBEultrafine   -264.406042     -265.889324   -265.932362         -266.024240         -266.029960  
PBE1PBE         -265.889031                          
HSEh1PBE   -265.912405     -265.912405   -265.912405               -265.912405      
TPSSh         -266.168745   -266.206264     -266.205153         -266.297460      
wB97X-D     -264.618109   -266.094431       -266.190820           -266.220489   -266.227975  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   -263.760169     -265.449800   -265.517618 -265.576915       -265.806903 -265.655779       dnf  
MP3             -265.498512                      
MP3=FULL         -265.467728   -265.534654                      
B2PLYP         -265.929920                   -266.127666      
Coupled Cluster CCSD(T)   -263.786154     -265.485602   dnf         dnf         dnf  
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 aug-cc-pVDZ aug-cc-pVTZ 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       -54.921333 -264.727724  
density functional B1B95 -55.840999          
B3LYP       -56.006999 -266.156489  
Moller Plesset perturbation MP2       -55.606339 -265.182551  

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* -265.795993   -265.797187     -265.797187
MP2FC// B3LYP/6-31G*   -265.521187 -265.799033     -265.799033
MP2FC// MP2FC/6-31G*     -265.798846 -265.595703 -265.823546 -265.798846
MP4// HF/6-31G* -265.847451   -265.847837     -265.847837
MP4// B3LYP/6-31G*   -265.563864 -265.850410     -265.850410
MP4// MP2/6-31G*     -265.850377     -265.850377
Coupled Cluster CCSD// MP2FC/6-31G*       -265.613157 -265.830541  
CCSD(T)// MP2FC/6-31G*       -265.638424 -265.868136  

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 -263.289496 -264.779301 -264.815154 -264.907412 -264.913059
HF_cp_opt -263.293669 -264.779717 -264.815895 -264.908442 -264.914039
density functional B3LYP_cp -264.674533 -266.170726 -266.215765 -266.310908 -266.314705
B3LYP_cp_opt -264.678470 -266.171450 -266.217132 dnf dnf
B3LYPultrafine_cp -264.674512 -266.170735 -266.215773 -266.310913 -266.314708
B3LYPultrafine_cp_opt -264.678470 -266.171451 -266.217134 -266.312456 -266.318188
PBEPBE_cp -264.388094 -265.883861 -265.930177 -266.022296 -266.028161
PBEPBE_cp_opt -264.392097 -265.884616 -265.931711 -266.023792 -266.029850
PBEPBEultrafine_cp -264.385842 -265.883541 -265.930223 -266.022862 -266.028592
PBEPBEultrafine_cp_opt -264.392088 -265.884615 -265.931711 -266.023794 -266.029852
Moller Plesset perturbation MP2_cp -263.743982 -265.444500 -265.514538 -265.804337 -265.822678
MP2_cp_opt -263.748910 -265.445426 -265.515913 -265.805789 dnf
Coupled Cluster CCSD(T)_cp -263.770116 -265.480428 -265.551797 dnf dnf
CCSD(T)_cp_opt dnf dnf dnf dnf dnf
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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