<
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > H bond with counterpoise

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** 6-311G* 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP aug-cc-pVTZ daug-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
-318.1698563
 
 
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
 
3-21G 6-31G* 6-31+G** 6-311G* 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2
-316.8877147
-316.864729422.9853
-316.867241620.4731
-318.9475336
-318.94007697.4567
-318.94024467.2890
-319.0380506
-319.03428343.7672
-319.03459433.4563
-319.0792412
 
 
   
-319.1689566
 
 
-319.3823220
-319.37971632.6057
 
 
Coupled Cluster CCSD(T)  
-319.0132469
-319.00395619.2908
 
             
3-21G 6-31G* 6-31+G** 6-311G* 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP aug-cc-pVTZ daug-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.