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 H2OH2CO (water formaldehyde 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 -190.670676
G2MP2 -190.670982
G2 -190.675926
G3B3 -190.821598
G3MP2 -190.700187
G4 -190.853986

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 -187.325577 -188.822341     -189.885499   -189.913120         -189.978639 -189.974163       -189.982525  
density functional LSDA   -188.903682 -188.903682 -189.895372 -189.957536 -189.970072 -189.990657 -190.016341 -190.033077 -189.983352       -189.974335 -190.059060     -190.059060
SVWN   -188.903683     -189.957536   -189.990656           -190.056656          
BLYP         -190.871351                          
B1B95 -188.244488 -189.777741 -189.777741 -190.782815 -190.840897 -190.857752   -190.899230 -190.915372 -190.870821       -190.867072 -190.933050 -190.892118   -190.933050
B3LYP   -189.854848     -190.920279   -190.953676     -190.946892   -191.021229 -191.017907       -191.025276  
B3LYPultrafine   -189.854848     -190.920278   -190.953674         -191.021228         -191.025277  
M06-2X     -190.831883   -190.831883                          
PBEPBE   -189.637172     -190.701776   -190.735859         -190.800885         -190.805107  
PBEPBEultrafine   -189.637171     -190.701773   -190.735857         -190.800882         -190.805107  
PBE1PBE         -190.705007                          
HSEh1PBE   -189.659082     -190.722040   -190.752644               -190.814806      
TPSSh         -190.914741   -190.944528     -190.941333         -191.008437      
wB97X-D     -189.799202   -190.858820   -190.888348   -190.929113       -190.950811 -190.888348 -190.950986   -190.957014  
B97D3   -189.753687     -190.814402   -190.846552   -190.888527               -190.918347  
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   -189.164525     -190.375649   -190.434945 -190.466242       -190.641457 -190.532632       -190.654290  
MP3             -190.426156                      
MP3=FULL         -190.395330   -190.454509                      
B2PLYP         -190.733691                   -190.879518      
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
Quadratic configuration interaction QCISD                           -190.459374        
Coupled Cluster CCD                           -190.452894        
CCSD(T)   -189.190168     -190.409021   -190.469644         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       -39.189091 -189.851551  
density functional B1B95   -39.927059        
B3LYP       -39.993271 dnf  
B3LYPultrafine         -190.909775  
Moller Plesset perturbation MP2       -39.691659 -190.188907  

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* -190.631654   -190.633680     -190.633680
MP2FC// B3LYP/6-31G* -190.632438 -190.433034 -190.635125     -190.635125
MP2FC// MP2FC/6-31G*     -190.635060 -190.487964 -190.653403 -190.635060
MP4// HF/6-31G* -190.676004   -190.677356     -190.677356
MP4// B3LYP/6-31G*   -190.471829 -190.679321     -190.679321
MP4// MP2/6-31G*     -190.679368     -190.679368
Coupled Cluster CCSD// B3LYP/6-31G* -190.647325          
CCSD(T)// B3LYP/6-31G* -190.672827          
CCSD// MP2FC/6-31G*       -190.509138 -190.666220  
CCSD(T)// MP2FC/6-31G*       -190.527303 -190.693358  

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 -188.812077 -189.882990 -189.912060 -189.977412 -189.981607
HF_cp_opt -188.814940 -189.883453 -189.912686 -189.978262 -189.982421
density functional B3LYP_cp -189.839638 -190.915494 -190.951877 -191.019751 -191.022302
B3LYP_cp_opt -189.842478 -190.916287 -190.953135 -191.020827 -191.025177
B3LYPultrafine_cp -189.839638 -190.915488 -190.951872 -191.019749 -191.022301
B3LYPultrafine_cp_opt -189.842478 -190.916286 -190.953137 -191.020828 -191.025179
PBEPBE_cp -189.620349 -190.696367 -190.733784 -190.799065 -190.803713
PBEPBE_cp_opt -189.623310 -190.697173 -190.735243 -190.800427 -190.805003
PBEPBEultrafine_cp -189.618938 -190.696206 -190.733869 -190.799544 -190.803744
PBEPBEultrafine_cp_opt -189.623310 -190.697173 -190.735244 -190.800426 -190.805002
Moller Plesset perturbation MP2_cp -189.149597 -190.370391 -190.432104 -190.639228 -190.652609
MP2_cp_opt -189.153208 -190.371381 -190.433317 -190.640406 -190.653537
Coupled Cluster CCSD(T)_cp -189.175771 -190.404027 -190.466818 dnf dnf
CCSD(T)_cp_opt dnf -190.404929 -190.467932 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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