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You are here: Calculated > Energy > Optimized > H bond with counterpoise

Calculated Energies of Hydrogen-Bonded dimers

Dimer Name H Donor H Acceptor comment
H2OH2CO water formaldehyde dimer H2O H2CO
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 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2pd) TZVP aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF
-187.3255771
 
 
-188.8223410
-188.812076610.2644
-188.81494007.4010
-189.8854992
-189.88299012.5091
-189.88345332.0459
-189.9131199
-189.91206001.0599
-189.91268610.4338
   
-189.9786391
-189.97741201.2271
-189.97826150.3776
-189.9741633
 
 
-189.9825251
-189.98160740.9177
-189.98242100.1041
-189.9828301
 
 
density functional B3LYP  
-189.8548480
-189.839637715.2103
-189.842477712.3703
-190.9202791
-190.91549434.7848
-190.91628673.9924
-190.9536758
-190.95187651.7993
-190.95313510.5407
 
-190.9468919
 
 
-191.0212289
-191.01975061.4783
-191.02082740.4015
-191.0179070
 
 
-191.0252759
-191.02230182.9741
-191.02517730.0986
 
B3LYPultrafine  
-189.8548479
-189.839638015.2099
-189.842478412.3695
-190.9202779
-190.91548754.7904
-190.91628573.9922
-190.9536736
-190.95187241.8012
-190.95313690.5367
   
-191.0212275
-191.01974911.4784
-191.02082780.3997
 
-191.0252765
-191.02230142.9751
-191.02517870.0978
 
PBEPBE  
-189.6371715
-189.620348616.8229
-189.623310213.8613
-190.7017761
-190.69636675.4094
-190.69717324.6029
-190.7358594
-190.73378422.0752
-190.73524310.6163
   
-190.8008849
-190.79906541.8195
-190.80042690.4580
 
-190.8051073
-190.80371281.3945
-190.80500340.1039
 
PBEPBEultrafine  
-189.6371707
-189.618938318.2324
-189.623310013.8607
-190.7017732
-190.69620575.5675
-190.69717254.6007
-190.7358570
-190.73386901.9880
-190.73524390.6131
   
-190.8008815
-190.79954351.3380
-190.80042580.4557
 
-190.8051069
-190.80374411.3628
-190.80500240.1045
 
STO-3G 3-21G 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2pd) TZVP aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2  
-189.1645247
-189.149596714.9280
-189.153207511.3172
-190.3756485
-190.37039065.2579
-190.37138104.2675
-190.4349452
-190.43210442.8408
-190.43331691.6283
-190.4662420
 
 
 
-190.6414572
-190.63922812.2291
-190.64040611.0511
-190.5326320
 
 
-190.6542904
-190.65260911.6813
-190.65353670.7537
 
Coupled Cluster CCSD(T)  
-189.1901682
-189.175771414.3968
 
-190.4090210
-190.40402654.9945
-190.40492904.0920
-190.4696444
-190.46681772.8267
-190.46793191.7125
           
STO-3G 3-21G 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) 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.