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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
semi-empirical AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -317 -226 -226 -230 -348 -217 -212 -211 -211 -209 -214 -204 -209 -211 -203 -209 -211 -209
ROHF   -226 -226 -229 -216 -216 -211 -211 -211     -203 -208   -202 -208    
density functional LSDA -45 -15 -15 -12 -4 -4 -5 -10 -10 -2 -11 -4 -9   -4 -10   -9
SVWN   -15     -4 -4 -5 -10 -10 -2   -4 -9   -4 -10    
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 -105 -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 -54 -54 -53 -43 -43 -43 -46 -46 -40 -47 -40 -45   -41 -45    
TPSSh   -33 -33 -35 -26 -26 -26 -30     -31 -25 -29   -25 -29    
Moller Plesset perturbation MP2 -118 -65 -65 -66 -46 -46 -43 -39 -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
ROMP2 -316 -232 -232 -235 -225 -225 -220 -218 -218 -218   -209 -217   -209      
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                    
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

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 MP2 -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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