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Completed calculations for PCl3 (Phosphorus trichloride)

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 o
PM3 ov
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 e
G4 e
CBS-Q 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
density functional LSDA ov ov ov o ov ov ov ov ov ov     ov ov ov      
BLYP ov ov ov ov ov ov ov ov ov ov     ov ov ov      
B1B95 ov   ov ov ov ov ov ov ov ov     ov ov ov ov    
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov o ov ov ov ov  
B3LYPultrafine         o                 ov   ov    
B3PW91 ov ov ov ov ov ov ov ov ov ov     ov ov ov ov    
mPW1PW91 ov ov ov ov ov ov ov ov ov ov     ov ov ov      
M06-2X     ov   ov         ov ov     ov   ov    
PBEPBE ov ov ov ov ov ov ov ov ov ov ov     ov ov ov    
PBEPBEultrafine         ov                          
PBE1PBE         ov                          
HSEh1PBE   ov     o   ov             ov        
TPSSh         ov   ov     o       ov        
wB97X-D     ov   ov   ov   ov     ov ov ov   ov    
B97D3   ov     ov   ov   ov   ov ov   ov   ov   ov
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov o  
MP2=FULL   ov     ov ov ov ov ov ov     ov ov ov ov ov  
MP3         o   o                      
MP3=FULL         ov   ov                      
MP4         ov                 ov        
B2PLYP         ov         ov       ov   ov    
B2PLYP=FULLultrafine         ov               ov ov   ov    
Configuration interaction CID         ov                          
CISD         ov                          
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   ov     ov ov ov ov ov ov       ov   ov    
Coupled Cluster CCD         ov                          
CCSD         ov         ov       ov   ov    
CCSD=FULL         ov         ov       ov   ov    
CCSD(T)         ov                          
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF ov ov ov ov ov ov     ov
density functional B1B95 ov ov              
B3LYP ov ov ov ov ov ov     ov
PBEPBE                 ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov     ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* e e e e  
MP2FC// B3LYP/6-31G* e e e e  
MP2FC// MP2FC/6-31G* e 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// HF/6-31G*   e e    
CCSD(T)// HF/6-31G*   e e    
CCSD// B3LYP/6-31G* e e      
CCSD(T)// B3LYP/6-31G* e e      
CCSD(T)//B3LYP/6-31G(2df,p)     e    
CCSD// MP2FC/6-31G* e e e e e
CCSD(T)// MP2FC/6-31G* e e e e 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.