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III.D.10.

Calculated singlet - triplet Gaps for NS- (nitrogen sulfide anion)

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 -70
G2MP2 -69
G2 -73
G3 -83
G3B3 -82
G4 -77
CBS-Q -87

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 -254 -243 -222 -230 -206 -206 -191 -207 -207 -199 -0 -206 -194 -189 -191 -184 -182
density functional LSDA -163 -137 -137 -134 -121 -121 -99 -117 -117 -114   -121 -107   -96 -92  
SVWN   0     -0   0                    
BLYP -162 -147 -140 -136 -126 -126 -103 -123 -123 -121   -126 -113        
B1B95 -175 -149 -149 -148 -135 -135 -115 -132 -132 -128   -134 -121 -120 -112 -107 -110
B3LYP -170 -156 -147 -144 -133 -133 -112 -130 -130 -128 -0 -133 -121 -115 -110 -106 -104
B3LYPultrafine         -133                        
B3PW91 -178 -163 -153 -151 -139 -139 -119 -136 -136 -134   -139 -127        
mPW1PW91 -182 -167 -157 -155 -143 -143 -123 -140 -140 -138   -143 -131        
M06-2X         -0                        
PBEPBE -171 -154 -146 -142 -132 -132 -109 -128 -128 -126   -131 -119 -113     -101
PBE1PBE         -0                        
HSEh1PBE         -0                        
TPSSh         140   119           127        
Moller Plesset perturbation MP2 -172 -155 -144 -134 -119 -119 -93 -117 -117 -106 -0 -119 -97 -85 -88 -77 -72
MP2=FULL -172 -154 -144 -133 -119 -119 -92 -117 -117 -106   -119 -96 -85     -72
MP3         -132   132                    
MP3=FULL         131   112                    
MP4   -138     -114       -112                
B2PLYP         129                        
Configuration interaction CID   -169 -161 -154 -142     -141                  
CISD   -168 -160 -154 -143     -143                  
Quadratic configuration interaction QCISD   -153 -148 -139 -130 -130 -112 -130 -130 -122   -131 -117        
QCISD(T)         -120             -120 -106   -100 -92  
Coupled Cluster CCD   -157 -148 -143 -127 -127 -107 -126 -126 -116   -127 -110   -106 -96  
CCSD         -131                        
CCSD(T)                       -119 -105   -99 -91  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -223 -200 -225 -201 -220 -218
density functional B3LYP -140 -129 -139 -128 -137 -135
Moller Plesset perturbation MP2 -126 -112 -122 -109 -119 -117
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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