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III.F.2.

Completed calculations for H2ONH3 (Water 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 PM3 ov
composite G1 e
G2MP2 e
G2 e
G3B3 e
G3MP2 e
G4 e

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 ov ov     ov   ov         ov ov         ov ov  
density functional LSDA ov ov ov ov ov ov ov ov ov           ov         ov
SVWN   o     o   o                          
B1B95 ov ov   ov   ov       ov       ov ov   ov     ov
B3LYP                         o     ov   dnfv    
B3LYPultrafine   ov     ov   ov         ov     o     ov    
M06-2X         o                              
PBEPBEultrafine   ov     o   ov         ov           ov    
PBE1PBE         o                              
HSEh1PBE         o                              
TPSSh         o   ov                          
Moller Plesset perturbation MP2   ov     o   o         ov o         ov    
MP3             o                          
MP3=FULL         o   o                          
B2PLYP         o                   o          
B2PLYP=FULLultrafine         o                              
Quadratic configuration interaction QCISD                           ov            
Coupled Cluster CCD                           ov            
CCSD(T)   ov     ov   ov         ov           ov    

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF       ov ov  
density functional B1B95 ov          
B3LYP         ov  
B3LYPultrafine       ov    
Moller Plesset perturbation MP2       ov ov  

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* e e     e
MP2FC// B3LYP/6-31G*   e     e
MP2FC// MP2FC/6-31G*   e e e e
MP4// HF/6-31G* e e     e
MP4// B3LYP/6-31G*   e     e
MP4// MP2/6-31G*   e     e
Coupled Cluster CCSD// MP2FC/6-31G*     e e  
CCSD(T)// MP2FC/6-31G*     e e  

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