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Calculated triplet - quintet Gaps for BeC (Beryllium Carbide)

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 32
G2MP2 29
G2 29
G3 18
G3B3 10
G4 10
CBS-Q 39

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
hartree fock HF -19 -3 -3 -4 -2 -2 -2 -3 -3 -2 -5 -2 -2 -3 -2 -2 -3
ROHF   -210 -210 -212 -212 -212 -206 -208 -208   -209 -205 -206 -206 -201 -204 -206
density functional LSDA 7 26 26 27 31 31 31 30 30 32 30 30 30   31 30  
BLYP -0 42 42 41 46 46 47 45 45 47 43 45 46        
B1B95 -62 -34 -34 -34 -29 -29 -26 -28 -28 -26 -27 -28 -26   2144 -26  
B3LYP -40 -12 -12 -13 -6 -6 -4 -6 -6 -4 -5 -6 -4 -4 -4 -4 -4
B3LYPultrafine   -12     -6 -6 -4 -6     -5 -6 -4   -4 -4  
B3PW91 -65 -36 -36 -35 -29 -29 -27 -28 -28 -26 -28 -28 -26        
mPW1PW91 -75 -43 -43 -44 -36 -36 -34 -35 -35 -33 -36 -35 -34   -33 -33  
M06-2X 14 -29 -29 -33 -27 -27 -22 32 32 -24 -26 33 -24   -23 -23  
PBEPBE -21 27 27 27 31 31 31 7 7 10 7 31 8   8 9  
PBEPBEultrafine   27     31 31 31 7     7 31 8   8 9  
PBE1PBE -71 -39 -39 -40 -32 -32 -30 -31 -31 -29 -32 -31 -29   -29 -29  
HSEh1PBE -70 -38 -38 -39 -31 -31 -29 -30 -30 -28 -31 20 -28   -28 -28  
TPSSh   -18 -18 -20 -12 -12 -11 -12     -14 -12 -11   -10 -11  
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
Moller Plesset perturbation MP2 -23 -3 -3 -4   0 0   1 2 -3 1 2 2 2 2 2
MP2=FULL -23 -3 -3 -3 0 0 0 1 1 1 -3 1 1 1 1 1 1
ROMP2 -122 -74 -74 -74 -53 -53 -47 -45 -45 -38 -52 -46 -33   -39    
MP3         2   2       -1 3 4        
MP3=FULL         1   2       -1 3 2        
MP4   -1     3       4   0 5 5   6 6  
MP4=FULL   -1     3       4     5 4   5 4  
B2PLYP -1 -21 -21 -21 -12 -12 21 21 21 23 17 21 22   22 22  
B2PLYP=FULL -1 -20 -20 -21 -12 -12 21 21 21 22 17 21 22   22 22  
Configuration interaction CID   0 0 0 3     4                  
CISD   4 4 4 7     7                  
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
Quadratic configuration interaction QCISD   7 7 7 12 12 12 13 13 15 10 14 15   15 16  
QCISD(T)         15           13 17 19   18 19  
QCISD(T)=FULL         14   15         17 17 18 18 17 18
QCISD(TQ)             19         117 18 21 20 22 -323
QCISD(TQ)=FULL         15   16         18 18 19 19 18 19
Coupled Cluster CCD   1 1 1 4 4 4 5 5 6 2 6 6   6 6  
CCSD         11           9 13 14 14 15 15 15
CCSD=FULL         11           9 13 12 13 14 13 13
CCSD(T)         14           12 17 18 19 18 19 19
CCSD(T)=FULL         14           12 16 16 17 18 17 17
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

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 -5 -2 -6 -3 -4 -4      
density functional B3LYP -18 -10 -19 -12 -13 -12      
Moller Plesset perturbation MP2 -4 1 -5 1 -3 -3      
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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