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 H2OCH3OH (water methanol 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 -191.865336
G2MP2 -191.867898
G2 -191.873140
G3B3 -192.020516
G3MP2 -191.900542
G4 -192.053380

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   -190.001976     -191.055019   -191.091893       -191.154677 -191.156269 -191.152166       -191.160577  
density functional LSDA -188.541943 -190.132562 -190.132562 -191.128645 -191.185389 -191.203515 -191.227899 -191.243454 -191.267583 -191.216262       -191.203839 -191.295398 -191.242191   -191.295398
SVWN   -190.132562     -191.185389   -191.227907           -191.292128          
BLYP         -192.068698                          
B1B95 -189.458996 -190.984680 -190.984680 -191.994291 -192.046188 -192.068740 -192.088808 -192.103108 -192.126896 -192.081140       -192.073126        
B3LYP   -191.071860     -192.135333   -192.178895     -192.167698   -192.246478 -192.241559       -192.250799  
B3LYPultrafine   -191.071861     -192.135330   -192.178893         -192.246477         -192.250796  
M06-2X         -192.041458                          
PBEPBE   -190.841823     -191.905212   -191.949684         -192.015077         -192.019636  
PBEPBEultrafine   -190.841824     -191.905208   -191.949681         -192.015073         -192.019631  
PBE1PBE         -191.917246                          
HSEh1PBE   -190.874443     -191.933929   -191.974406               -192.035222      
TPSSh         -192.129388   -192.168670     -192.161237         -192.231172      
wB97X-D     -191.019369   -192.076910   -192.115815   -192.153566       -192.176435 -192.115815 -192.176652   -192.184047  
B97D3   -190.970177     -192.029053   -192.071187   -192.110582               -192.143477  
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   -190.337682     -191.555294   -191.637839 -191.646911       -191.853798 -191.736452   -191.846791   -191.867567  
MP3             -191.636712                      
MP3=FULL         -191.585108   -191.668364                      
B2PLYP         -191.932361                   -192.094003      
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                           -191.663370        
Coupled Cluster CCD                           -191.659809        
CCSD(T)   -190.370780     -191.594317   -191.089611         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       -40.362488 -191.039532  
density functional B1B95 -41.086967 -41.137904        
B3LYP       -41.213264 -192.138004  
Moller Plesset perturbation MP2       -40.877097 -191.372889  

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* -191.840915   -191.845511     -191.845511
MP2FC// B3LYP/6-31G* -191.840455 -191.628852 -191.846141     -191.846141
MP2FC// MP2FC/6-31G*     -191.846280 -191.691929 -191.866769 -191.846280
MP4// HF/6-31G* -191.890445   -191.893913     -191.893913
MP4// B3LYP/6-31G*   -191.672821 -191.894947     -191.894947
MP4// MP2/6-31G*     -191.895048     -191.895048
Coupled Cluster CCSD// B3LYP/6-31G* -191.864020          
CCSD(T)// B3LYP/6-31G* -191.887834          
CCSD// MP2FC/6-31G*       -191.722168 -191.888052  
CCSD(T)// MP2FC/6-31G*       -191.738740 -191.913534  

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 -189.990601 -191.053256 -191.090561 -191.155214 -191.159858
HF_cp_opt -189.994056 -191.053500 -191.091023 -191.155837 -191.160461
density functional B3LYP_cp -191.053292 -192.130537 -192.175798 -192.243589 -192.248325
B3LYP_cp_opt -191.058049 -192.131888 -192.177701 -192.245985 -192.250688
B3LYPultrafine_cp -191.053307 -192.130563 -192.175822 -192.243611 -192.248344
B3LYPultrafine_cp_opt -191.058053 -192.131891 -192.177703 -192.245985 -192.250688
PBEPBE_cp -190.821396 -191.899443 -191.946058 -192.012264 -192.016664
PBEPBE_cp_opt -190.826280 -191.900911 -191.948293 -192.014486 -192.019514
PBEPBEultrafine_cp -190.819962 -191.899597 -191.946693 -192.013104 -192.017440
PBEPBEultrafine_cp_opt -190.826276 -191.900909 -191.948292 -192.014485 -192.019512
Moller Plesset perturbation MP2_cp -190.321147 -191.550222 -191.633835 -191.851427 -191.865794
MP2_cp_opt -190.325776 -191.551356 -191.635212 -191.852521 -191.866648
Coupled Cluster CCSD(T)_cp -190.354308 -191.589307 -191.674968 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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