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III.F.2.

Completed calculations for B (Boron atom)

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 s1o
composite G1 s1e
G2MP2 s1e
G2 s1e
G3 s1e
G3B3 s1e
G3MP2 s1e
G4 s1e s2e
CBS-Q s1e

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 cc-pCVDZ cc-pCVTZ
hartree fock HF s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o
ROHF s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o    
density functional LSDA s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o    
SVWN s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
BLYP s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o    
B1B95 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o
B3LYP s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o
B3LYPultrafine s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
B3PW91 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o    
mPW1PW91 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o    
M06-2X s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
PBEPBE s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o
PBEPBEultrafine s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
PBE1PBE s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
HSEh1PBE s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
TPSSh         s1o s2o   s1o s2o                              
Moller Plesset perturbation MP2 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o
MP2=FULL s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o
PMP2         s1o   s1o                              
ROMP2 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
MP3 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o  
MP3=FULL         s1o s2o   s1o s2o                              
MP4 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o
MP4=FULL s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
B2PLYP         s1o                                  
Configuration interaction CID s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o    
CISD s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o    
Quadratic configuration interaction QCISD s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o
QCISD(T) s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o    
QCISD(TQ) s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
Coupled Cluster CCD s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o    
CCSD s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o
CCSD=FULL s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
CCSD(T) s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o
CCSD(T)=FULL s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
ROHF s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
density functional LSDA s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
SVWN s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
BLYP s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
B1B95 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
B3LYP s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
B3LYPultrafine s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
B3PW91 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
mPW1PW91 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
M06-2X s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
PBEPBE s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
PBEPBEultrafine s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
PBE1PBE s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
HSEh1PBE s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
Moller Plesset perturbation MP2 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
MP2=FULL s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
ROMP2 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
MP3 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
MP4 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
MP4=FULL s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
Configuration interaction CID s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
CISD s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
Quadratic configuration interaction QCISD s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
QCISD(T) s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
QCISD(TQ) s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
Coupled Cluster CCD s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
CCSD s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
CCSD=FULL s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
CCSD(T) s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
CCSD(T)=FULL s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o

Single point energy calculations (select basis sets)
6-31G* 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*   s1e s1e s1e s1e s1e s1e
MP2FC// B3LYP/6-31G*   s1e s1e s1e s1e s1e s1e
MP2FC// MP2FC/6-31G*   s1e s1e s1e s1e s1e s1e
MP4// HF/6-31G*   s1e   s1e s1e s1e s1e
MP4// B3LYP/6-31G*   s1e s1e s1e s1e s1e s1e
MP4// MP2/6-31G*   s1e s1e s1e s1e s1e s1e
Coupled Cluster CCSD// HF/6-31G*   s1e s1e s1e s1e s1e s1e
CCSD(T)// HF/6-31G*   s1e s1e s1e s1e s1e s1e
CCSD// B3LYP/6-31G*   s1e s1e s1e s1e s1e s1e
CCSD(T)// B3LYP/6-31G* s1e s1e s1e s1e s1e s1e s1e
CCSD(T)//B3LYP/6-31G(2df,p)       s1e     s1e
CCSD// MP2FC/6-31G*   s1e s1e s1e s1e s1e s1e
CCSD(T)// MP2FC/6-31G*   s1e s1e s1e s1e s1e s1e
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.