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III.F.2.

Completed calculations for As(CH3)3 (trimethyl arsine)

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
composite G1 e
G2MP2 e
G2 e
G3B3 e
G3MP2 e
G4 e

Methods with standard basis sets
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov
density functional BLYP ov ov ov ov ov ov ov   ov ov      
B1B95 ov ov ov ov ov ov ov   ov ov   ov  
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov
B3LYPultrafine       ov                 ov
B3PW91 ov ov ov ov ov ov ov   ov ov      
mPW1PW91 ov ov ov ov ov ov ov   ov ov      
PBEPBE ov ov ov ov ov ov ov   ov ov   ov  
PBEPBEultrafine       ov                  
PBE1PBE       ov                  
TPSSh       ov   ov              
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov   ov ov
MP2=FULL ov ov ov ov ov ov ov   ov ov      
MP3       ov   o              
MP3=FULL       ov   ov              
MP4 ov     ov                  
B2PLYP                   ov      
Configuration interaction CID ov ov ov ov     ov            
CISD ov ov ov ov     ov            
Quadratic configuration interaction QCISD ov ov ov ov ov ov ov   ov o      
QCISD(T) ov     ov ov o ov   o o   o  
Coupled Cluster CCD ov ov ov ov ov ov ov   ov o      
CCSD ov     ov ov ov ov   ov o      
CCSD(T) ov     ov ov o ov   o o   o  
CCSD(T)=FULL       o                  

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

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* e
Coupled Cluster CCSD// MP2FC/6-31G* e
CCSD(T)// MP2FC/6-31G* e
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.