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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IVData comparisons
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XIII Vibrations
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

Energies for H2ONH3 (Water Ammonia 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 G1 -132.791059
G2MP2 -132.794139
G2 -132.797836
G3B3 -132.899159
G3MP2 -132.819461
G4 -132.921888

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -130.430721 -131.475080     -132.205556   -132.205556         -132.286140 -132.205556         -132.289247 -132.298370  
density functional LSDA -130.456247 -131.576389 -131.576389 -132.279942 -132.316642 -132.335523 -132.361208 -132.362661 -132.384316           -132.406002         -132.406002
SVWN   -132.316582     -132.316582   -132.316582           -132.405011              
BLYP         -132.920316                              
B1B95 -132.906219 -132.906219   -132.906219   -132.906219       -132.906219       -132.906219 -132.904513   -132.904513     -132.904513
B3LYP   dnf     dnf   dnf     -132.998150   dnf -133.056430     -133.071607   dnf    
B3LYPultrafine   -132.225489     -132.970443   -133.013505         -133.061616     -132.970427     -133.064766    
M06-2X     -132.900430   -132.900429                              
PBEPBE   dnf     dnf   dnf         dnf           dnf    
PBEPBEultrafine   -132.062055     -132.807985   -132.852864         -132.899537           -132.902894    
PBE1PBE         -132.817379                              
HSEh1PBE   -132.828907     -132.828907   -132.828907               -132.828907          
TPSSh         -132.962255   -133.001117     -132.988968         -133.043678          
wB97X-D     -132.193923   -132.930467       -132.992816           -133.010312     -133.017434    
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   -131.710498     -132.564439   -132.564439 -132.629668       -132.789894 -132.703828         -132.800221    
MP3             -132.634037                          
MP3=FULL         -132.586707   -132.659534                          
B2PLYP         -132.826178                   -132.951523          
B2PLYP=FULLultrafine         -132.709357                              
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
Quadratic configuration interaction QCISD                           -132.649212            
Coupled Cluster CCD                           -132.647317            
CCSD(T)   -131.733910     -132.592717   -132.667149         -132.822999           -132.833433    
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

Energies in hartrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF       -28.289537 -132.203247  
density functional B1B95 -28.810635          
B3LYP       dnf -132.979596  
B3LYPultrafine       -28.902736    
Moller Plesset perturbation MP2       -28.660941 -132.442877  

Energies in hartrees
Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* -132.778904 -132.782524     -132.782524
MP2FC// B3LYP/6-31G*   -132.782936     -132.782936
MP2FC// MP2FC/6-31G*   -132.782976 -132.676763 -132.799976 -132.782976
MP4// HF/6-31G* -132.813967 -132.816944     -132.816944
MP4// B3LYP/6-31G*   -132.817531     -132.817531
MP4// MP2/6-31G*   -132.817579     -132.817579
Coupled Cluster CCSD// MP2FC/6-31G*     -132.698728 -132.815500  
CCSD(T)// MP2FC/6-31G*     -132.710137 -132.833251  

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 -131.467630 -132.204405 -132.240311 -132.285475 -132.288810
HF_cp_opt -131.470097 -132.204433 -132.240623 -132.285793 -132.289165
density functional B3LYP_cp -132.215632 -132.968618 -133.011555 -133.060806 -133.063941
B3LYP_cp_opt -132.218460 -132.968728 -133.012003 -133.061258 -133.064683
B3LYPultrafine_cp -132.216048 -132.968685 -133.011662 -133.060922 -133.064101
B3LYPultrafine_cp_opt -132.218460 -132.968728 -133.012003 -133.061258 -133.064683
PBEPBE_cp -132.050176 -132.805707 -132.850608 -132.898795 -132.902040
PBEPBE_cp_opt   -132.806157 -132.851097 -132.899100 -132.902801
PBEPBEultrafine_cp -132.050626 -132.805829 -132.850738 -132.898961 -132.902218
PBEPBEultrafine_cp_opt -132.054846 -132.806157 -132.851097 -132.899100 -132.902801
Moller Plesset perturbation MP2_cp -131.701371 -132.561745 -132.634616 -132.788524 -132.799256
MP2_cp_opt -131.702886 -132.561853 -132.635009 -132.788853 dnf
Coupled Cluster CCSD(T)_cp -131.724409 -132.589966 -132.664035 -132.822171 -132.832424
CCSD(T)_cp_opt -131.726046 -132.590067 -132.664478 -132.821958  
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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