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III.D.10.

Calculated singlet - quintet Gaps for B2 (Boron diatomic)

Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - quintet gaps in kJ mol-1.
Negative values indicate that the quintet state has a lower energy than the singlet state.
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G1 -18
G2MP2 -18
G2 -23
G3 -43
G3B3 -45
G4 -40
CBS-Q -34

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 -459 -347 -347 -353 -687 -348 -338 -339 -339 -343 -341 -331 -337 -339 -330 -337 -338 -662
density functional LSDA -156 -107 -107 -106 -101 -101 -98 -103 -103 -99 -103 -96 -101   -97 -101   -415
SVWN   -107     -101 -101 -98 -103 -103 -99   -96 -101   -97 -101    
BLYP -123 -73 -73 -75 -70 -70 -66 -71 -71 -69 -71 -66 -69         -417
B1B95 -191 -128 -128 -131 -125 -125 -121 -125 -125 -123 -127 -119 -124 -124 -119 -124 -124 -124
B3LYP -168 -108 -108 -111 -105 -105 -101 -105 -105 -104 -106 -99 -104 -105 -99 -104 -105 -104
B3LYPultrafine   -108     -105 -105 -101 -105     -106 -99 -104   -99 -104    
B3PW91 -212 -150 -150 -151 -146 -146 -142 -147 -147 -144 -147 -141 -145         -145
mPW1PW91 -228 -161 -161 -163 -158 -158 -154 -158 -158 -156 -159 -152 -156   -152 -156   -156
M06-2X -209 -137 -137 -140 -136 -136 -131 -138 -138 -137 -139 -131 -136   -132 -136    
PBEPBE -168 -114 -114 -116 -111 -111 -108 -112 -112 -110 -112 -107 -110 -449 -107 -111 -449 -452
PBEPBEultrafine   -114     -111 -111 -108 -112     -112 -107 -110   -107 -111    
PBE1PBE -224 -155 -155 -159 -153 -153 -149 -153 -153 -151 -153 -147 -151   -147 -151    
HSEh1PBE -222 -154 -154 -157 -151 -151 -147 -151 -151 -149 -152 -145 -149   -145 -149    
TPSSh   -133 -133 -138 -135 -135 -132 -136     -137 -131 -135   -131 -135    
Moller Plesset perturbation MP2 -218 -156 -156 -159 -142 -142 -135 -129 -129 -127 -134 -127 -121 -116 -124 -118 -115 -460
MP2=FULL -216 -155 -155 -158 -143 -143 -136 -129 -129 -129 -135 -127 -124 -119 -124 -122 -117 -455
MP3         -120   -502       -114 -103 -105          
MP3=FULL         -500   -488       -116 -103 -110          
MP4   -97     -80       -69   -74 -64 -65   -62 -63    
MP4=FULL   -97     -82       -70     -65 -69   -63 -68    
B2PLYP -161 -104 -104 -106 -99 -99 -93 -94 -94 -93 -96 -90 -432   -89 -90    
B2PLYP=FULL -160 -103 -103 -106 -99 -99 -94 -94 -94 -94 -96 -90 -92   -89 -91    
Configuration interaction CID   -146 -146 -148 -144     -134                    
CISD   -135 -135 -137 -133     -125                    
Quadratic configuration interaction QCISD   -96 -96 -96 -88 -88 -85 -80 -80 -81 -85 -74 -79   -73 -78    
QCISD(T)         -63           -58 -49 -50   -47 -48   -50
QCISD(T)=FULL         -348   -339         -329 -339 -341 -328 -340 -341  
QCISD(TQ)=FULL         -62   -59         -47   -51 -45 -51 -51  
Coupled Cluster CCD   -115 -115 -116 -107 -107 -103 -98 -98 -100 -103 -91 -98   -90 -96    
CCSD         -95           -92 -80 -85 -86 -79 -84 -85  
CCSD=FULL         -97           -94 -81 -91 -92 -80 -91 -91  
CCSD(T)         -65           -61 -52 -53 -51 -50 -51 -51 -53
CCSD(T)=FULL         -67           -63 -52 -57 -55 -50 -56 -55  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -316 -311 -336 -335 -336 -337
density functional B3LYP -90 -85 -106 -104 -102 -101
Moller Plesset perturbation MP2 -136 -123 -140 -130 -145 -144
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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