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
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XIII Vibrations
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

Energies for HCONH2CN2H4 (formamide aminomethanimine dimer)

Energies in hartrees. ( What's a hartree?)
Click on an entry for additional computational results such as vibrational frequencies, optimized geometries, etc.
Energies in hartrees
Methods with predefined basis sets
composite G3B3 -319.706257
G3MP2 -319.467333
G4 -319.758594

Energies in hartrees
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF   -316.257402     -318.026740   -318.064163       -318.162393 -318.163581 -318.151436       -318.169339  
density functional LSDA -314.042730 -316.523025 -316.523025 -318.165012 -318.255391 -318.274765 -318.295748 -318.345321 -318.365358 -318.287492       -318.277728 -318.404337 -318.315529   -318.404337
SVWN   -316.523025     -318.255392               -318.395370          
BLYP         -319.814631                          
B1B95             -319.816527                      
B3LYP   -318.158728     -319.915450   -319.957186         -320.059653 -320.053187       -320.065977  
B3LYPultrafine   -318.158724     -319.915431   -319.957166         -320.059633         -320.065957  
mPW1PW91 -315.660180                                  
M06-2X     -319.765638   -319.765636                          
PBEPBE   -317.790852     -319.542774   -319.584396         -319.681920         -319.688307  
PBEPBEultrafine   -317.790852     -319.542757   -319.584398         -319.681922         -319.688308  
PBE1PBE         -319.550652                          
HSEh1PBE   -317.824995     -319.578454   -319.616802               -319.712940      
TPSSh         -319.918132   -319.954836     -319.952386         -320.053615      
wB97X-D     -318.061901   -319.811299       -319.912365           -319.944761   -319.951530  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   -316.887715     -318.947534   -319.038051 -319.079241       dnf -319.168957       -319.382322  
MP3             -319.035451                      
MP3=FULL         -318.991766   -319.084397                      
B2PLYP         -319.582485                   -319.803665      
Coupled Cluster CCSD(T)   dnf     -319.013247   dnf         dnf         dnf  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Energies in hartrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95 -61.043255 -61.132159        

Energies in hartrees
Counterpoise corrected calculations (select basis sets)
3-21G 6-31G* 6-31+G** 6-311+G(3df,2pd) aug-cc-pVTZ
hartree fock HF_cp -316.241420 -318.023446 -318.062941 -318.162349 -318.168205
HF_cp_opt -316.244397 -318.023479 -318.063186   -318.169066
density functional B3LYP_cp -318.138602 -319.909716 -319.956088 -320.058585 -320.065025
B3LYP_cp_opt -318.140664 -319.909779 -319.956214 -320.059279 -320.065666
B3LYPultrafine_cp -318.138602 -319.909715 -319.956087 -320.058583 -320.065023
B3LYPultrafine_cp_opt -318.140656 -319.909775 -319.956214 -320.059277 -320.065665
PBEPBE_cp -317.769673 -319.536662 -319.583248 -319.680830 -319.687298
PBEPBE_cp_opt -317.772185 -319.536721 -319.583265 -319.681492 -319.687975
PBEPBEultrafine_cp -317.766660 -319.535856 -319.582375 -319.680809 -319.687242
PBEPBEultrafine_cp_opt -317.772187 -319.536716 -319.583274 -319.681499 -319.687982
Moller Plesset perturbation MP2_cp -316.864729 -318.940077 -319.034283 -319.358948 -319.379716
MP2_cp_opt -316.867242 -318.940245 -319.034594 dnf dnf
Coupled Cluster CCSD(T)_cp -316.908570 -319.003956 dnf dnf dnf
CCSD(T)_cp_opt dnf dnf dnf dnf dnf
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.
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