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XX.C.1.a.

Calculated Energies of Hydrogen-Bonded dimers

Dimer Name H Donor H Acceptor comment
H2OHCOOH Water formic acid dimer 2 H2O HCOOH to O=C
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 aug-cc-pVTZ
hartree fock HF
-263.3015588
-263.289495512.0633
-263.29366917.8898
-264.7818199
-264.77930112.5188
-264.77971722.1027
-264.8163908
-264.81515441.2364
-264.81589470.4960
 
-264.9075356
 
 
-264.9088401
-264.90741151.4286
-264.90844240.3977
-264.7818199
 
 
-264.9141504
-264.91305851.0919
-264.91403920.1112
density functional B3LYP
-264.6909433
-264.674532716.4106
-264.678469712.4736
-266.1755874
-266.17072554.8619
-266.17145004.1374
-266.2177209
-266.21576521.9557
-266.21713220.5887
-266.2123023
 
 
 
-266.3128426
-266.31090761.9350
 
-266.3077923
 
 
-266.3182877
-266.31470523.5825
 
B3LYPultrafine
-264.6909446
-264.674512016.4326
-264.678470112.4745
-266.1755862
-266.17073514.8511
-266.17145094.1353
-266.2177234
-266.21577271.9507
-266.21713380.5896
   
-266.3128453
-266.31091321.9321
-266.31245620.3891
 
-266.3182923
-266.31470753.5848
-266.31818830.1040
PBEPBE
-264.4060360
-264.388094317.9417
-264.392097413.9386
-265.8893238
-265.88386095.4629
-265.88461574.7082
-265.9323563
-265.93017672.1796
-265.93171090.6455
   
-266.0242351
-266.02229641.9387
-266.02379240.4427
 
-266.0299569
-266.02816101.7959
-266.02984980.1071
PBEPBEultrafine
-264.4060418
-264.385842020.1998
-264.392088313.9535
-265.8893241
-265.88354125.7829
-265.88461534.7088
-265.9323618
-265.93022262.1392
-265.93171130.6505
   
-266.0242400
-266.02286211.3779
-266.02379360.4464
 
-266.0299601
-266.02859201.3681
-266.02985210.1080
Moller Plesset perturbation MP2
-263.7601694
-263.743981716.1877
-263.748909811.2596
-265.4498002
-265.44449975.3005
-265.44542614.3741
-265.5176183
-265.51453753.0808
-265.51591311.7052
   
-265.8069034
-265.80433722.5662
-265.80578931.1141
-265.6557790
 
 
 
Coupled Cluster CCSD(T)
-263.7861540
-263.770115716.0383
 
-265.4856021
-265.48042785.1743
 
           
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.