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XX.C.1.a.

Calculated Energies of Hydrogen-Bonded dimers

Dimer Name H Donor H Acceptor comment
HCONH2CN2H4 formamide aminomethanimine dimer CHONH2 NHCHNH2 both are donors
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** 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP aug-cc-pVTZ
hartree fock HF
-316.2574019
-316.241420115.9818
-316.244396813.0051
-318.0267402
-318.02344573.2945
-318.02347873.2615
-318.0641628
-318.06294081.2220
-318.06318620.9766
-318.1623933
 
 
-318.1635811
-318.16234871.2324
 
-318.1514360
 
 
-318.1693386
-318.16820521.1334
-318.16906620.2724
density functional B3LYP
-318.1587284
-318.138601720.1267
-318.140664218.0642
-319.9154498
-319.90971645.7334
-319.90977875.6711
-319.9571856
-319.95608841.0972
-319.95621440.9712
 
-320.0596527
-320.05858521.0675
-320.05927850.3742
-320.0531869
 
 
-320.0659766
-320.06502490.9517
-320.06566550.3111
B3LYPultrafine
-318.1587242
-318.138601920.1223
-318.140656018.0682
-319.9154308
-319.90971455.7163
-319.90977485.6560
-319.9571663
-319.95608651.0798
-319.95621380.9525
 
-320.0596325
-320.05858281.0497
-320.05927710.3554
 
-320.0659573
-320.06502290.9344
-320.06566450.2928
PBEPBE
-317.7908518
-317.769673221.1786
-317.772185118.6667
-319.5427741
-319.53666186.1123
-319.53672106.0531
-319.5843957
-319.58324831.1474
-319.58326511.1306
 
-319.6819204
-319.68082991.0905
-319.68149200.4284
 
-319.6883066
-319.68729821.0084
-319.68797540.3312
PBEPBEultrafine
-317.7908517
-317.766660224.1915
-317.772186618.6651
-319.5427572
-319.53585606.9012
-319.53671616.0411
-319.5843982
-319.58237472.0235
-319.58327351.1247
 
-319.6819217
-319.68080871.1130
-319.68149920.4225
 
-319.6883081
-319.68724171.0664
-319.68798170.3264
Moller Plesset perturbation MP2
-316.8877147
-316.864729422.9853
-316.867241620.4731
 
-319.0380506
-319.03428343.7672
-319.03459433.4563
   
-319.1689566
 
 
-319.3823220
-319.37971632.6057
 
Coupled Cluster CCSD(T)  
-319.0132469
-319.00395619.2908
 
         
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.