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III.D.10.

Calculated triplet - quintet Gaps for B2 (Boron diatomic)

Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
triplet - quintet gaps in kJ mol-1.
Negative values indicate that the quintet state has a lower energy than the triplet state.
Methods with predefined basis sets
composite G1 33
G2MP2 35
G2 31
G3 20
G3B3 19
CBS-Q 26
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -373 -226 -226 -230 -217 -217 -212 -211     -336 -204 -209 -211 -203 -209 -211 -209
ROHF         -224                          
density functional LSDA -45 -15 -15 -12 -4 -4 -5 -10 -10 -2   -4 -9   -4     -9
SVWN   -15     -4   -5                      
BLYP   12 12 13 21 21 20 15       21 16         16
B1B95 -197 -31 -31 -31 -194 -190 -116 -26 -26 -20   -190 -29   -24     -29
B3LYP -182 -22 -22 -22 -13 -13 -13 -17     -18 -11 -16 -17 -11 -17 -17 -16
B3PW91   -52 -52 -51 -41 -41 -41 -45       -39 -44         -44
mPW1PW91 -215 -61 -61 -60 -50 -50 -50 -53       -48 -52         -52
M06-2X         -41                          
PBEPBE   -15 -15 -14 -5 -5 -6 -10       -5 -9     -9   -9
Moller Plesset perturbation MP2FC   -65 -65 -66 -46 -46 -43 -39     -223 -37 -34 -33 -35 -33 -32 -34
MP2FU   -64 -64 -65 -47 -47 -45 -38       -36 -37 -35 -35 -36   -37
MP4   -12     6                          
B2PLYP         -10   -8                      
Configuration interaction CID   -53 -53 -54 -46     -41                    
CISD   -41 -41 -41 -36     -33                    
Quadratic configuration interaction QCISD   -21 -21 -21 -12 -12 -12 -9       -3 -10         -10
QCISD(T)         13                          
Coupled Cluster CCD   -39 -39 -39 -28 -28 -28 -23       -17            
CCSD         -18                          
CCSD(T)         10             19 15     15   15
CCSD(T)=FULL         8               12         12
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -202 -190 -220 -212 -221 -221
density functional B3LYP -8 1 -22 -16 -17 -17
Moller Plesset perturbation MP2FC -52 -34 -55 -40 -58 -57
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.
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