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Completed calculations for HCCBr (bromoacetylene)

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
G3 e
G3B3 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 daug-cc-pVTZ
hartree fock HF 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 ov ov  
BLYP ov ov ov 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 ov o  
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
B3LYPultrafine   ov     ov ov ov ov     ov ov ov ov ov ov  
B3PW91 ov ov 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 ov ov ov  
M06-2X ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
PBEPBE ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
PBEPBEultrafine   ov     ov ov ov ov     ov ov ov ov ov ov  
PBE1PBE ov   ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
HSEh1PBE ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
TPSSh ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
wB97X-D ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
B97D3 ov ov ov ov ov ov ov ov 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 daug-cc-pVTZ
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
MP2=FULL ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
MP3         ov   ov       ov ov ov ov      
MP3=FULL   ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
MP4   ov     ov       ov   ov ov ov ov ov ov  
MP4=FULL   ov     ov       ov   ov   ov ov ov ov  
B2PLYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
B2PLYP=FULL ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
B2PLYP=FULLultrafine ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
Configuration interaction CID   ov ov ov ov     ov     ov            
CISD   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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
QCISD(T)         ov     ov     ov ov ov ov ov ov  
QCISD(T)=FULL         ov   ov       ov   ov ov ov ov  
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
CCSD         ov         ov ov ov ov ov ov ov  
CCSD=FULL         ov         ov ov ov ov ov ov ov  
CCSD(T)         ov ov ov ov ov ov ov ov ov ov ov ov  
CCSD(T)=FULL         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 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     o
density functional B3LYP ov   ov   ov ov     ov
PBEPBE                 ov
wB97X-D ov   ov   ov ov      
Moller Plesset perturbation MP2 ov   o   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.