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XX.C.1.a.

Calculated Energies of Hydrogen-Bonded dimers

Dimer Name H Donor H Acceptor comment
HCOOHH2O Formic acid water dimer HCOOH H2O
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
-263.3194625
-263.300514318.9482
-263.306545812.9167
-264.7902729
-264.78680943.4635
-264.78701233.2606
-264.8229627
-264.82108371.8790
-264.82183291.1298
 
-264.9130991
 
 
-264.9143926
-264.91280801.5846
-264.91378600.6066
-264.7902729
 
 
-264.9196090
-264.91855441.0546
-264.91942020.1888
density functional B3LYP
-264.7185390
-264.690601927.9371
-264.695781322.7577
-266.1887280
-266.18196166.7664
-266.18233146.3966
-266.2266910
-266.22437042.3206
-266.22525461.4364
-266.2245075
 
 
 
-266.3208021
-266.31894301.8591
-266.32009010.7120
-266.3173267
 
 
-266.3261382
-266.32498551.1527
-266.32595700.1812
B3LYPultrafine
-264.7185379
-264.690592027.9459
-264.695784822.7531
-266.1887215
-266.18195566.7659
-266.18232956.3920
-266.2266825
-266.22436622.3163
-266.22525021.4323
   
-266.3207929
-266.31893881.8541
-266.32008800.7049
 
-266.3261303
-266.32498321.1471
-266.32595750.1728
PBEPBE
-264.4393012
-264.407525631.7756
-264.413401525.8997
-265.9048596
-265.89714297.7167
-265.89753857.3211
-265.9428542
-265.94029112.5631
-265.94119881.6554
   
-266.0337629
-266.03197361.7893
-266.03289960.8633
 
-266.0393494
-266.03816911.1803
-266.03914520.2042
PBEPBEultrafine
-264.4393013
-264.404256935.0444
-264.413408225.8931
-265.9048551
-265.89671808.1371
-265.89753507.3201
-265.9428444
-265.94031402.5304
-265.94119461.6498
   
-266.0337551
-266.03251001.2451
-266.03289740.8577
 
-266.0393427
-266.03849030.8524
-266.03914540.1973
Moller Plesset perturbation MP2
-263.7821834
-263.755636526.5469
-263.761668520.5149
-265.4614671
-265.45385247.6147
-265.45446297.0042
-265.5260851
-265.52137544.7097
-265.52269583.3893
   
-265.8148463
-265.81172353.1228
-265.724007090.8393
-265.6645114
 
 
-265.8226537
-265.8305144-7.8607
 
Coupled Cluster CCSD(T)
-263.8072426
-263.781034526.2081
 
-265.4965368
-265.48904677.4901
 
-265.5631474
-265.55836494.7825
 
         
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.