National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
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
H2OH2O water dimer H2O 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
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF
-149.9412444
 
 
-151.1894035
-151.18149107.9125
-151.18238397.0196
-151.1894035
 
 
-151.9832157
 
 
-152.0304565
-152.02898071.4758
-152.02911481.3417
-152.0560601
 
 
-152.0704856
-152.06950950.9760
-152.06955560.9300
-152.0751063
 
 
-152.1029178
 
 
-152.0667273
 
 
-152.1229179
 
 
-152.1244591
-152.12403140.4277
-152.12404670.4124
-152.1212598
 
 
-152.0632887
 
 
-152.1226341
 
 
-152.1374220
 
 
-152.0899230
 
 
-152.1283698
-152.12822840.1414
-152.12827050.0993
-152.1392916
 
 
 
density functional B3LYP
-150.6646376
 
 
-151.9709106
-151.957723113.1875
-151.959600111.3105
-151.9709106
 
 
-152.7877447
 
 
-152.8301484
-152.82416485.9836
-152.82710483.0436
-152.8514924
 
 
-152.8777177
-152.87636841.3493
-152.87642061.2971
-152.8815964
 
 
-152.9070778
 
 
-152.8635602
 
 
 
-152.9359946
-152.93537000.6246
-152.93552490.4697
-152.9307908
 
 
-152.8544437
 
 
-152.9293820
 
 
-152.9477749
 
 
-152.8967925
 
 
-152.9396780
-152.93940420.2737
-152.93959760.0804
-152.9517660
 
 
 
B3LYPultrafine  
-151.9723822
-151.951926020.4562
-151.959597312.7849
   
-152.8301484
-152.82418235.9660
-152.82710473.0437
 
-152.8777199
-152.87636561.3543
-152.87641981.3001
       
-152.9359958
-152.93537680.6190
-152.93552370.4721
-152.9307925
 
 
-152.8544428
 
 
-152.9293843
 
 
 
-152.8967947
 
 
-152.9396793
-152.93940460.2747
-152.93959610.0832
   
PBEPBE
-150.4995115
 
 
-151.7980182
-151.778139319.8788
-151.785556712.4615
-151.7980182
 
 
-152.6163549
 
 
-152.6587546
-152.65241446.3402
-152.65511073.6439
-152.6799614
 
 
-152.7078627
-152.70635861.5040
-152.70643101.4316
-152.7079752
 
 
-152.7343107
 
 
-152.6918589
 
 
 
-152.7648071
-152.76423700.5701
-152.76424020.5669
-152.7591194
 
 
-152.6830655
 
 
-152.7570907
 
 
 
-152.7271358
 
 
-152.7688038
-152.76835740.4464
-152.76871620.0876
   
PBEPBEultrafine  
-151.8016311
-151.778130623.5005
-151.785559216.0719
   
-152.6587531
-152.65228866.4645
-152.65296735.7858
 
-152.7078653
-152.70635721.5081
-152.70642961.4357
       
-152.7648081
-152.76423540.5728
-152.76423910.5690
-152.7591212
 
 
-152.6830652
 
 
-152.7570897
 
 
 
-152.7271360
 
 
-152.7688077
-152.76835770.4500
-152.76871690.0908
   
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2
-150.0225184
 
 
-151.4357275
-151.423069512.6579
-151.425064110.6633
-151.4357275
 
 
-152.2397027
 
 
-152.4053554
-152.40181323.5422
-152.40226453.0909
-152.4508010
 
 
-152.4763816
-152.47382862.5531
-152.47400562.3760
-152.4827558
 
 
-152.5391522
 
 
-152.5456373
 
 
 
-152.6547315
-152.65359941.1322
-152.65363781.0938
-152.5613969
 
 
-152.4692329
 
 
-152.6470115
 
 
-152.7040329
 
 
-152.5302069
 
 
-152.6662402
-152.66549050.7497
-152.66550290.7373
-152.7119532
 
 
-152.6470117
 
 
Coupled Cluster CCSD(T)  
-151.4533197
-151.440842212.4775
-151.442876810.4428
   
-152.4268521
-152.42334043.5117
-152.42376413.0880
 
-152.4987572
-152.49616932.5879
-152.49634892.4083
       
-152.6812357
-152.68008421.1515
-152.68012141.1143
-152.5845861
 
 
-152.4940062
 
 
-152.6738482
 
 
-152.7282193
 
 
-152.5562449
 
 
-152.6929658
-152.69221640.7495
-152.69222830.7375
-152.7353034
 
 
 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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.