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III.D.10.

Calculated singlet - triplet Gaps for Be2 (Beryllium diatomic)

Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - triplet gaps in kJ mol-1.
Negative values indicate that the triplet state has a lower energy than the singlet state.
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G1 122
G2MP2 124
G2 118
G3 109
G3B3 94
G4 113
CBS-Q 108

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 -57 58 58 50 41 41 46 47 47 39 28 50 45 44 48 45 44
density functional LSDA 56 58 58 60 60 60 60 56 56 62 49 61 57   61 57  
SVWN   58     60 60 60 56 56 62   61 57   61 57  
BLYP 53 69 69 70 71 71 69 65 65 72 61 69 65        
B1B95 50 76 76 73 74 74 68 72 72 74 61 75 72   75 71  
B3LYP 35 70 70 70 70 70 70 67 67 71 57 71 67 66 70 67 66
B3LYPultrafine         70           57 71 67   70 67  
B3PW91 25 53 53 54 53 53 53 51 51 54 39 54 50        
mPW1PW91 19 51 51 51 50 50 50 49 49 50 36 51 48   51 48  
M06-2X 44 91 91 87 85 85 84 81 81 84 67 85 81   84 80  
PBEPBE 46 62 62 63 64 64 62 60 60 65 52 63 59   62 59  
PBEPBEultrafine         64           52 63 59   62 59  
PBE1PBE 23 53 53 53 52 52 52 50 50 52 38 53 49   53 49  
HSEh1PBE 24 54 54 54 52 52 53 51 51 53 39 54 50   54 50  
TPSSh   54 54 51 0 49 0 48     39 50 0   50 47  
Moller Plesset perturbation MP2 24 108 108 103 86 86 88 88 88 83 72 89 85 85 87 84 84
MP2=FULL 25 109 109 104 84 84 86 88 88 79 72 88 74 80 87 74 79
MP3         111   0       105 110 103        
MP3=FULL         0   107       104 109 91        
MP4   156     120       118   120 119 111   117 109  
MP4=FULL   156     118       117     118 100   116 99  
Configuration interaction CID   156 156 155 124     118                  
CISD   146 146 144 112     107                  
Quadratic configuration interaction QCISD   162 162 162 129 129 129 122 122 110 134 124 112   121 111  
QCISD(T)         117           118 116 108   113 106  
Coupled Cluster CCD   173 173 174 142 142 141 135 135 126 143 136 125   133 123  
CCSD         129           134 125 113 110 121 111 109
CCSD=FULL         127           133 123 95 99 120 95 98
CCSD(T)         123           119 116 108 106 113 107 105
CCSD(T)=FULL         115           118 115 98 101 112 98 99

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 64 53 58 44 61 61
density functional B3LYP 79 77 71 67 71 72
Moller Plesset perturbation MP2 123 101 114 90 110 110
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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