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

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III.D.1.a.

Energies for HCOOHH2O (Formic acid 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 G3B3 -266.055901
G3MP2 -265.890781
G4 -266.101004

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   -263.319463     -264.790273   -264.822963       -264.913099 -264.914393 -264.790273       -264.919609  
density functional LSDA -261.233572 -263.438834 -263.438834 -264.800228 -264.885625 -264.902307 -264.922594 -264.966847 -264.987386 -264.921132       -264.913196 -265.021492 -264.947651   -265.021492
SVWN   -264.885625     -264.885625   -264.885625           -265.015795          
BLYP         -266.134014                          
B1B95 -262.484275 -264.624898 -264.624898 -266.008449 -266.091478 -266.113835 -266.131213 -266.173046 -266.192808 -266.132128       -266.130632 -266.215128 -266.157043   -266.215128
B3LYP   -264.718539     -266.188728   -266.226691     -266.224507   -266.320802 -266.317327       -266.326138  
B3LYPultrafine   -264.718538     -266.188722   -266.226682         -266.320793         -266.326130  
M06-2X     -266.076142   -266.076140                          
PBEPBE   -264.439301     -265.904860   -265.942854         -266.033763         -266.039349  
PBEPBEultrafine   -264.439301     -265.904855   -265.942844         -266.033755         -266.039343  
PBE1PBE         -265.902760                          
HSEh1PBE   -265.926371         -265.926371               -265.926371      
TPSSh         -266.182717   -266.216180     -266.218167         -266.308133      
wB97X-D     -264.643993   -266.107258       -266.202271           -266.230492   -266.236471  
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   -263.782183     -265.461467   -265.526085 -265.588281       -265.814846 -265.664511       -265.822654  
MP3             -265.508562                      
MP3=FULL         -265.478317   -265.542567                      
B2PLYP         -265.942477                   -266.137449      
Coupled Cluster CCSD(T)   -263.807243     -265.496537   -265.563147         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
density functional B1B95 -55.856916 -55.941506        

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* -265.803940   -265.806139     -265.806139
MP2FC// B3LYP/6-31G* -265.805237 -265.532785 -265.808433     -265.808433
MP2FC// MP2FC/6-31G*     -265.808302 -265.603850 -265.831904 -265.808302
MP4// HF/6-31G* -265.855322   -265.856682     -265.856682
MP4// B3LYP/6-31G*   -265.575114 -265.859619     -265.859619
MP4// MP2/6-31G*     -265.859659     -265.859659
Coupled Cluster CCSD// B3LYP/6-31G* -265.813186          
CCSD(T)// B3LYP/6-31G* -265.849593          
CCSD// MP2FC/6-31G*       -265.620348 -265.837944  
CCSD(T)// MP2FC/6-31G*       -265.646309 -265.876270  

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 -263.300514 -264.786809 -264.821084 -264.912808 -264.918554
HF_cp_opt -263.306546 -264.787012 -264.821833 -264.913786 -264.919420
density functional B3LYP_cp -264.690602 -266.181962 -266.224370 -266.318943 -266.324986
B3LYP_cp_opt -264.695781 -266.182331 -266.225255 -266.320090 -266.325957
B3LYPultrafine_cp -264.690592 -266.181956 -266.224366 -266.318939 -266.324983
B3LYPultrafine_cp_opt -264.695785 -266.182330 -266.225250 -266.320088 -266.325958
PBEPBE_cp -264.407526 -265.897143 -265.940291 -266.031974 -266.038169
PBEPBE_cp_opt -264.413402 -265.897539 -265.941199 -266.032900 -266.039145
PBEPBEultrafine_cp -264.404257 -265.896718 -265.940314 -266.032510 -266.038490
PBEPBEultrafine_cp_opt -264.413408 -265.897535 -265.941195 -266.032897 -266.039145
Moller Plesset perturbation MP2_cp -263.755637 -265.453852 -265.521375 -265.811724 -265.830514
MP2_cp_opt -263.761669 -265.454463 -265.522696 -265.724007 dnf
Coupled Cluster CCSD(T)_cp -263.781035 -265.489047 -265.558365 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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