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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  
composite G1 243
G2MP2 240
G2 238
G3 370
G3B3 -45
CBS-Q 358
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 -684 -659 -659 -681 -687 -687 -672 -664 -664 -686 -663 -675 -662 -659 -673 -661 -659 -662
density functional LSDA -420 -425 -425 -440 -444 -444 -431 -419 -419 -439   -436 -415   -432 -415   -415
SVWN   -425     -302   -431                      
BLYP -435 -427 -427 -446 -450 -450 -434 -422 -422 -445   -440 -417         -417
B1B95 -462 -128 -128 -131 -125 -125 -121 -125 -125 -123   -119 -124 -124 -467 -124 -124 -124
B3LYP -168 -108 -108 -111 -105 -105 -101 -105 -105 -104 -106 -99 -104 -105 -99 -104 -105 -104
B3LYPultrafine         -105                          
B3PW91 -212 -150 -150 -151 -146 -146 -142 -147 -147 -144   -141 -145         -145
mPW1PW91 -228 -161 -161 -163 -158 -158 -154 -158 -158 -156   -152 -156         -156
M06-2X         -467                          
PBEPBE -465 -457 -457 -475 -479 -479 -466 -456 -456 -475   -471 -452 -449 -468 -452 -449 -452
Moller Plesset perturbation MP2FC -492 -499 -499 -517 -506 -506 -493 -483 -483 -481 -482 -496 -460 -448 -490 -457 -446 -460
MP2FU -491 -498 -498 -516 -504 -504 -491 -480 -480 -477   -494 -455 -444 -488 -451 -442 -455
MP3         -502                          
MP4   -97     -471       -450                  
B2PLYP         -465   -452                      
Quadratic configuration interaction QCISD       -517 -516 -516                        
QCISD(T)         -63             -49 -50   -47 -48   -50
Coupled Cluster CCD   -506 -506 -522 -522 -522 -511 -504 -504 -508   -513     -509      
CCSD         -520                          
CCSD(T)         -65             -52 -53 -51 -50 -51 -51 -53
CCSD(T)=FULL                           -55     -55  
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -705 -709 -678 -680 -664 -663
density functional B3LYP -90 -85 -106 -104 -102 -101
Moller Plesset perturbation MP2FC -136 -528 -520 -509 -510 -509
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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