National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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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** 6-311G* 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
3-21G 6-31G* 6-31+G** 6-311G* 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP aug-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
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.