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Completed calculations for HCP (Phosphaethyne)

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 ov ov
density functional LSDA ov ov ov ov ov ov ov ov ov ov     ov ov   ov        
BLYP   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 ov ov ov ov ov ov  
B3LYPultrafine         ov                       ov      
B3PW91   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     ov   ov             ov            
TPSSh         ov   ov     ov       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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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   o  
MP2=FULL   ov     ov ov ov ov ov ov     ov ov   ov ov   ov  
MP3         ov   o                          
MP3=FULL         ov   ov                          
MP4               ov           ov            
B2PLYP         ov         ov       ov     ov      
B2PLYP=FULLultrafine         ov               ov ov     ov      
Configuration interaction CID         ov     ov                        
CISD   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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   ov     ov ov ov ov ov ov     ov ov     ov      
QCISD(T)         ov     ov                        
Coupled Cluster CCD         ov     ov         ov              
CCSD         ov     ov   ov       ov     ov      
CCSD=FULL         ov         ov       ov     ov      
CCSD(T)         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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 e
MP2FC// B3LYP/6-31G* e e e e e
MP2FC// MP2FC/6-31G* e e e e e
MP4// HF/6-31G* e   e    
MP4// B3LYP/6-31G*   e e    
MP4// MP2/6-31G* e   e    
Coupled Cluster CCSD// HF/6-31G* e e e e e
CCSD(T)// HF/6-31G* e e e e e
CCSD// B3LYP/6-31G* e e e e  
CCSD(T)// B3LYP/6-31G* e e 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.