return to home page

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** 6-31G(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
Moller Plesset perturbation MP2
-190.3376818
-190.321147416.5344
-190.325776311.9055
-191.5552944
-191.55022195.0725
-191.55135563.9388
-191.6378388
-191.63383464.0042
-191.63521192.6269
   
-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
 
           
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.