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
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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XX.C.1.a.

Calculated Energies of Hydrogen-Bonded dimers

Dimer Name H Donor H Acceptor comment
H2OCH3OH water methanol dimer H2O CH3OH
Energies in hartrees
Click on entry for more information.
The energies in each cell in the following tables are:
uncorrected 
cp correcteddiff
cp geometry optimzeddiff
The first entry is the calculated energy.
The second entry is the counterpoise corrected energy.
The third entry is the energy from the counterpoise corrected optimized geomtery.
Differences from the uncorrected energy are shown to the right in millihartrees.
Methods with predefined basis sets

Methods with standard basis sets
3-21G 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVTZ aug-cc-pVTZ
hartree fock HF
-190.0019759
-189.990600711.3752
-189.99405637.9196
-191.0550190
-191.05325601.7630
-191.05349951.5195
-191.0918934
-191.09056141.3320
-191.09102270.8707
   
-191.1546765
 
 
-191.1562687
-191.15521361.0551
-191.15583670.4320
-191.1521659
 
 
 
-191.1605770
-191.15985760.7194
-191.16046120.1158
density functional B3LYP
-191.0718600
-191.053291818.5682
-191.058048813.8112
-192.1353330
-192.13053714.7959
-192.13188763.4454
-192.1788951
-192.17579753.0976
-192.17770121.1939
 
-192.1676976
 
 
 
-192.2464784
-192.24358862.8898
-192.24598450.4939
-192.2415592
 
 
 
-192.2507987
-192.24832512.4736
-192.25068760.1111
B3LYPultrafine
-191.0718614
-191.053307318.5541
-191.058052513.8089
-192.1353302
-192.13056344.7668
-192.13189143.4388
-192.1788935
-192.17582153.0720
-192.17770251.1910
     
-192.2464773
-192.24361082.8665
-192.24598520.4921
   
-192.2507961
-192.24834352.4526
-192.25068840.1077
PBEPBE
-190.8418233
-190.821396020.4273
-190.826280015.5433
-191.9052119
-191.89944265.7693
-191.90091114.3008
-191.9496842
-191.94605793.6263
-191.94829271.3915
     
-192.0150772
-192.01226432.8129
-192.01448560.5916
   
-192.0196361
-192.01666432.9718
-192.01951370.1224
PBEPBEultrafine
-190.8418242
-190.819961521.8627
-190.826276315.5479
-191.9052078
-191.89959715.6107
-191.90090914.2987
-191.9496805
-191.94669282.9877
-191.94829231.3882
     
-192.0150735
-192.01310411.9694
-192.01448460.5889
   
-192.0196313
-192.01744022.1911
-192.01951220.1191
3-21G 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2
-190.3376818
-190.321147416.5344
-190.325776311.9055
-191.5552942
-191.55022195.0723
-191.55135563.9386
-191.6378388
-191.63383464.0042
-191.63521192.6269
-191.6469112
 
 
   
-191.8537978
-191.85142742.3704
-191.85252121.2766
-191.7364523
 
 
-191.8467910
 
 
-191.8675668
-191.86579361.7732
-191.86664820.9186
Coupled Cluster CCSD(T)
-190.3707803
-190.354308016.4723
 
-191.5943166
-191.58930685.0098
 
-191.0896112
-191.6749679-585.3567
 
             
3-21G 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVTZ aug-cc-pVTZ
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.