National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

Energies for H2OHCOOH (Water formic acid dimer 1)

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 -265.845963
G2MP2 -265.844347
G2 -265.851746
G3B3 -266.047208
G3MP2 -265.882114
G4 -266.092348

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   -263.300212     -264.778751   -264.813706       -264.904673 -264.905990 -264.778751       -264.911454  
density functional LSDA -261.152587 -263.392126 -263.392126 -264.767402 -264.857738 -264.874185 -264.900212 -264.940935 -264.962524 -264.893685       -264.884278 -264.997446 -264.925295   -264.997446
SVWN   -264.857739     -264.857739   -264.857739           -264.992975          
BLYP         -266.116598                          
B1B95 -266.080568 -266.080568   -266.080568 -266.080568 -266.080568 -266.119549     -266.080568       -266.080568 -266.075602 -266.075602   -266.075602
B3LYP   -264.690060     -266.172059   -266.214799     -266.208950   -266.309603 -266.304965       -266.315132  
B3LYPultrafine   -264.690060     -266.172052   -266.214792         -266.309600         -266.315129  
M06-2X     -266.060375   -266.060374                          
PBEPBE   -264.405147     -265.885652   -265.929269         -266.020836         -266.026632  
PBEPBEultrafine   -264.405150     -265.885645   -265.929261         -266.020834         -266.026630  
HSEh1PBE   -265.908671         -265.908671               -265.908671      
TPSSh         -266.165230   -266.203226     -266.201673         -266.294424      
wB97X-D     -264.617049   -266.091088       -266.188069           -266.217441   -266.224756  
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   -263.760079     -265.446868   -265.515304 -265.574484       -265.804052 -265.653683       -265.821783  
MP3             -265.495600                      
MP3=FULL         -265.464757   -265.532182                      
B2PLYP         -265.926588                   -266.124713      
Coupled Cluster CCSD(T)   dnf     -264.773416   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
density functional B1B95 -55.839563 -55.928095        

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* -265.793130   -265.794325     -265.794325
MP2FC// B3LYP/6-31G*   -265.518745 -265.796176     -265.796176
MP2FC// MP2FC/6-31G*     -265.795997 -265.593003 -265.820741 -265.795997
MP4// HF/6-31G* -265.844632   -265.845010     -265.845010
MP4// B3LYP/6-31G*   -265.561447 -265.847600     -265.847600
MP4// MP2/6-31G*     -265.847578     -265.847578
Coupled Cluster CCSD// MP2FC/6-31G*       -265.610464 -265.827730  
CCSD(T)// MP2FC/6-31G*       -265.635709 -265.865312  

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 -263.288361 -264.776817 -264.812475 -264.904605 -264.910258
HF_cp_opt -263.292274 -264.777211 -264.813206 -264.905736 -264.911335
density functional B3LYP_cp -264.673377 -266.167892 -266.212826 -266.307806 -266.313605
B3LYP_cp_opt -264.676930 -266.168514 -266.214136 -266.309330 -266.315022
B3LYPultrafine_cp -264.673388 -266.167885 -266.212814 -266.307801 -266.313601
B3LYPultrafine_cp_opt -264.676934 -266.168512 -266.214133 -266.309329 -266.315022
PBEPBE_cp -264.386813 -265.880873 -265.927109 -266.019005 -266.025100
PBEPBE_cp_opt -264.390670 -265.881525 -265.928563 -266.020523 -266.026527
PBEPBEultrafine_cp -264.384443 -265.880529 -265.927143 -266.019595 -266.025527
PBEPBEultrafine_cp_opt -264.390672 -265.881521 -265.928558 -266.020521 -266.026526
Moller Plesset perturbation MP2_cp -263.744188 -265.442500 -265.512365 -265.801673 -265.819925
MP2_cp_opt -263.748205 -265.443396 -265.513776 -265.803205 -265.821097
Coupled Cluster CCSD(T)_cp -263.771036 -265.479166 -265.550636 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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