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Calculated triplet - quintet Gaps for B2 (Boron diatomic)

18 11 02 13 31
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 30
G3 20
G3B3 19
G4 20
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) 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 -317 -226 -226 -230 -348 -217 -212 -211 -211 -209   -214 -204 -209 -211 -203 -209 -211 -209 -332
density functional LSDA -45 -15 -15 -12 -4 -4 -5 -10 -10 -2   -11 -4 -9   -4 -10   -9  
BLYP -20 12 12 13 21 21 20 15 15 22   15 21 16         16  
B1B95 -197 -31 -31 -31 -194 -190 -116 -26 -26 -20   -32 -190 -29   -24 -29   -29  
B3LYP -182 -22 -22 -22   -13 -13 -17 -17 -11   -18 -11 -16 -17 -11 -17 -17 -16  
B3LYPultrafine   -22     -13 -13 -13 -17       -18 -11 -16   -11 -17      
B3PW91 -94 -52 -52 -51 -41 -41 -41 -45 -45 -38   -46 -39 -44         -44  
mPW1PW91 -215 -61 -61 -60 -50 -50 -50 -53 -53 -47   -54 -48 -52   -48 -52   -52  
M06-2X -97 -45 -45 -49 -41 -41 -40 -46 -46 -42   -47 -40 -45   -40 -45      
PBEPBE -50 -15 -15 -14 -5 -5 -6 -10 -10 -3   -11 -5 -9   -6 -9   -9  
PBEPBEultrafine   -15     -5 -5 -6 -10       -11 -5 -9   -6 -9      
PBE1PBE -103 -55 -55 -55 -44 -44 -44 -48 -48 -42   -49 -42 -46   -42 -46      
HSEh1PBE -101 0 -54 -53 -43 -43 -43 -46 -46 -40   -47 -40 0   -41 -45      
TPSSh   -33 -33 -35 -26 -26 -26 -30   -24   -31 -25 -29   -25 -29      
wB97X-D     -72   -62   -62   -63     -65 -62 -63     -205      
B97D3   35     32   33   34   33 33   33     32      
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 -118 -65 -65 -66 -232 -46 -43 -222 -39 -36   -43 -37 -34 -33 -35 -33 -32 -34  
MP2=FULL -117 -64 -64 -65 -47 -47 -45 -38 -38 -38   -44 -36 -37 -35 -35 -36 -34 -37  
MP3         -27   -228         -25 -15 -20            
MP3=FULL         -228   -224         -27 -15 -25            
MP4   -12     6       12     7 16 12   16 12      
MP4=FULL   -12     4       11       15 8   16 8      
B2PLYP -61 -20 -20 -21 -10 -10 -8 -9 -9 -5   -11 -5 -7   -5 -7      
B2PLYP=FULL -61 -20 -20 -20 -10 -10 -9 -9 -9 -5   -12 -4 -8   -5 -8      
Configuration interaction CID   -53 -53 -54 -46     -41                        
CISD   -41 -41 -41 -36     -33                        
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   -21 -21 -21 -12 -12 -12 -9 -9 -9   -13 -3 -10   -3 -10   -10  
QCISD(T)         13             13 21 18   22 18      
Coupled Cluster CCD   -39 -39 -39 -28 -28 -28 -23 -23 -25   -28 -17 -26   -17 -26      
CCSD         -18             -19 -8 -15 -17 -8 -15 -17    
CCSD=FULL         -20             -21 -8 -20 -22 -9 -20 -22    
CCSD(T)         10             10 19 15 15 19 15 15 15  
CCSD(T)=FULL         8             9 18 12 12 19 12 12 12  
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 -202 -190 -220 -212 -221 -221     -333
density functional B3LYP -8 1 -22 -16 -17 -17     -17
PBEPBE                 -10
Moller Plesset perturbation MP2 -52 -34 -55 -40 -58 -57     -212
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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