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III.F.2.

Completed calculations for NH3NH3 (Ammonia Dimer)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets
semi-empirical AM1 c2o
PM3 c1ov c2o
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c2e
G3B3 c1e c2e
G3MP2 c1e
G4 c1e c2e
CBS-Q c2e

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 c2o c1ov c2ov c2ov c2o c1ov c2o c2ov c1o c2ov c2ov c2ov c2ov   c1ov c1o c2ov c2ov c2ov c2ov c2ov c1ov c2ov c1ov c2ov  
density functional LSDA c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2o c1ov c2ov c1ov c2ov c1ov c2ov     c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c2ov   c1ov
SVWN   c2ov     c2ov c2ov c2o c2ov c2ov c2ov       c2ov c2ov   c2ov c2ov    
BLYP c2ov c2ov c2ov c2ov c2ov c2o c2o c2ov c2ov c2ov     c2o c2ov c2ov          
B1B95 c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov     c2ov c1ov c2o c1ov c2ov   c1ov c2ov c2ov   c1ov
B3LYP c2o c1ov c2o c2o c2ov c1ov c2ov c2o c1o c2o c2ov c2o c1ov c2ov   c1ov c1o c2o c2ov c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov  
B3LYPultrafine   c1ov     c1ov c2ov   c1ov         c1ov c2ov c2ov c2ov   c2ov c1ov c2ov    
B3PW91 c2ov c2ov c2ov c2ov c2ov c2ov c2o c2o c2o c2ov     c2o c2ov c2ov          
mPW1PW91 c2o c2o c2o c2ov c2ov c2ov c2o c2ov c2o c2ov     c2ov c2ov c2ov   c2ov c2ov    
M06-2X c2o c2ov c2ov c2ov c1ov c2ov c2ov c2o c2ov c2ov c2ov     c2ov c2ov c2ov   c2ov c2o    
PBEPBE c2ov c1ov c2o c2o c2ov c1ov c2ov c2ov c1ov c2o c2ov c2ov c2ov   c1ov c2ov c2ov c2o   c2ov c1ov c2ov    
PBEPBEultrafine   c1ov     c1ov c2ov   c1ov         c1ov c2ov c2ov c2o   c2ov c1ov c2ov    
PBE1PBE c2ov c2ov c2ov c2ov c1ov c2ov c2ov c2o c2ov c2ov c2ov     c2ov c2ov c2ov   c2ov c2ov    
HSEh1PBE c2o c2ov c2ov c2ov c1ov c2ov c2ov c2o c2ov c2ov c2ov     c2o c2ov c2o   c2ov c2ov    
TPSSh   c2ov c2ov c2ov c1ov c2ov c2ov c1o c2o c2ov         c2ov c2ov c1o c2ov   c2ov c2ov    
Moller Plesset perturbation MP2 c2ov c1ov c2ov c2ov c2ov c1ov c2ov c2ov c1ov c2ov c2ov c2ov c2o   c1ov c1o c2ov c2ov c1ov c2ov c2o c2ov c1ov c2ov c2ov  
MP2=FULL c2ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov c2ov c2ov     c2ov c2ov c1ov c2ov c2ov c2ov c2ov c2ov  
MP3         c2o   c1ov c2ov           c2o c2o c2o          
MP3=FULL         c1ov c2ov   c1o c2ov           c2ov c2o c2o          
MP4   c2o     c2o       c2o       c2ov c2o c2o   c2o c2o    
MP4=FULL   c2o     c2o       c2o         c2o c2o   c2o c2o    
B2PLYP c2o c2o c2o c2ov c2o c2ov c2o c2ov c2ov c2o     c2ov c2o c1ov c2o   c2ov c2ov    
B2PLYP=FULL c2o c2o c2o c2ov c2ov c2o c2o c2ov c2ov c2ov     c2ov c2o c2o   c2ov c2ov    
Configuration interaction CID   c2ov c2o c2o c2ov     c2ov                        
CISD   c2o c2ov c2ov c2ov     c2ov                        
Quadratic configuration interaction QCISD   c2o c2o c2ov c2o c2ov c2ov c2ov c2ov c2ov     c2ov c1ov c2ov c2ov   c2ov c2ov    
QCISD(T)         c2ov               c2ov c2o c2o   c2o c2o    
Coupled Cluster CCD   c2ov c2o c2o c2ov c2ov c2ov c2ov c2ov c2o     c2ov c1ov c2ov c2ov   c2ov c2ov    
CCSD         c2ov               c2ov c2o c2o c2o c2ov c2ov c2o  
CCSD=FULL         c2ov               c2ov c2o c2o c2o c2ov c2ov c2o  
CCSD(T)   c1ov     c1ov c2ov   c1o         c1o c2ov c2o   c2o c2o c1o c2o c2o  
CCSD(T)=FULL         c2o               c2ov c2o c2o c2o c2o c2o c2o  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c2ov c2ov c2ov c2ov c2ov c2ov
density functional B1B95 c1ov c1ov        
B3LYP c2o c2o c2ov c2ov c2o c2o
Moller Plesset perturbation MP2 c2ov c2o c2ov c2ov c2ov c2ov

Single point energy calculations (select basis sets)
6-31G* 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*   c1e   c1e     c1e
MP2FC// B3LYP/6-31G* c1e c1e c1e c1e     c1e
MP2FC// MP2FC/6-31G*       c1e c1e c1e c1e
MP4// HF/6-31G*   c1e   c1e     c1e
MP4// B3LYP/6-31G*     c1e c1e     c1e
MP4// MP2/6-31G*       c1e     c1e
Coupled Cluster CCSD// B3LYP/6-31G*   c1e          
CCSD(T)// B3LYP/6-31G* c1e c1e   c1e      
CCSD// MP2FC/6-31G*         c1e c1e  
CCSD(T)// MP2FC/6-31G*         c1e c1e  

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 c1o c1o c1o c1o c1o
HF_cp_opt c1ov c1ov c1ov c1ov c1ov
density functional B3LYP_cp c1o c1o c1o c1o c1o
B3LYP_cp_opt c1ov c1ov c1ov c1ov c1ov
B3LYPultrafine_cp c1o c1o c1o c1o c1o
B3LYPultrafine_cp_opt c1ov c1ov c1ov c1ov c1ov
PBEPBE_cp c1o c1o c1o c1o c1o
PBEPBE_cp_opt c1ov c1ov c1ov c1ov c1ov
PBEPBEultrafine_cp c1o c1o c1o c1o c1o
PBEPBEultrafine_cp_opt c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2_cp c1o c1o c1o c1o c1o
MP2_cp_opt c1ov c1ov c1ov c1ov c1ov
Coupled Cluster CCSD(T)_cp c1o c1o c1o    
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.