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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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 CH3OHH2O (methanol 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 -191.865573
G2MP2 -191.867452
G2 -191.872746
G3B3 -192.020872
G3MP2 -191.900292
G4 -192.054005

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   -190.001650     -191.055073   -191.091333       -191.154071 -191.155668 -191.151665       -191.160055  
density functional LSDA -188.550761 -190.131786 -190.131786                              
SVWN   -190.131786     -191.184620   -191.226740           -191.291063          
BLYP         -192.069162                          
B1B95 -189.464252 -190.984503 -190.984503 -191.993698 -192.046661 -192.069233 -192.088261 -192.103876 -192.127130 -192.081668       -192.073866 -192.147178 -192.103792   -192.147178
B3LYP   -191.071582     -192.135671   -192.178049     -192.168142   -192.245634 -192.240877       -192.249974  
B3LYPultrafine   -191.071581     -192.135672   -192.178047         -192.245631         -192.249972  
mPW1PW91 -189.502002                                  
M06-2X     -192.040319   -192.040655                          
PBEPBE   -190.841837     -191.905706   -191.948891         -192.014375         -192.018951  
PBEPBEultrafine   -190.841837     -191.905706   -191.948891         -192.014375         -192.018952  
PBE1PBE         -191.917632                          
HSEh1PBE   -190.874132     -191.934269   -191.973706               -192.035444      
TPSSh         -192.129746   -192.167751     -192.161657         -192.231387      
wB97X-D     -191.019849   -192.076700       -192.153399           -192.176447   -192.183125  
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   -190.337941     -191.554883   -191.636790 -191.646955       -191.852611 -191.735430       -191.866376  
MP3             -191.636421                      
MP3=FULL         -191.584832   -191.667507                      
B2PLYP         -191.932306                   -192.093835      
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                           -191.663767        
Coupled Cluster CCD                           -191.660322        
CCSD(T)   dnf     -191.052092   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   -41.137969        

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* -191.839935   -191.845283     -191.845283
MP2FC// B3LYP/6-31G* -191.839861 -191.629171 -191.845578     -191.845578
MP2FC// MP2FC/6-31G*     -191.845838 -191.691018 -191.865949 -191.845838
MP4// HF/6-31G* -191.889527   -191.893697     -191.893697
MP4// B3LYP/6-31G*   -191.673128 -191.894364     -191.894364
MP4// MP2/6-31G*     -191.894593     -191.894593
Coupled Cluster CCSD// B3LYP/6-31G* -191.863652          
CCSD(T)// B3LYP/6-31G* -191.887321          
CCSD// MP2FC/6-31G*       -191.721496 -191.887485  
CCSD(T)// MP2FC/6-31G*       -191.737925 -191.912784  

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 -189.990872 -191.053559 -191.089966 -191.154725 -191.159399
HF_cp_opt -189.994587 -191.053672 -191.090310 -191.155314 -191.159933
density functional B3LYP_cp -191.055721 -192.132206 -192.175895 -192.244162 -192.248533
B3LYP_cp_opt -191.060252 -192.132673 -192.176682 -192.245177 -192.249867
B3LYPultrafine_cp -191.055750 -192.132216 -192.175900 -192.244168 -192.248541
B3LYPultrafine_cp_opt -191.060251 -192.132673 -192.176682 -192.245177 -192.249868
PBEPBE_cp -190.821885 -191.899765 -191.944999 -192.011610 -192.015938
PBEPBE_cp_opt -190.829449 -191.902133 -191.947376 -192.013822 -192.018841
PBEPBEultrafine_cp -190.822820 -191.901427 -191.946767 -192.013408 -192.017873
PBEPBEultrafine_cp_opt -190.829449 -191.902133 -191.947376 -192.013822 -192.018841
Moller Plesset perturbation MP2_cp -190.323240 -191.551287 -191.633316 -191.850797 -191.865076
MP2_cp_opt -190.327134 -191.551693 -191.634114 -191.851518 -191.865555
Coupled Cluster CCSD(T)_cp -190.356297 -191.590348 -191.674613 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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