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Calculated singlet - triplet Gaps for NO- (nitric oxide anion)

18 11 02 13 31
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 PM3  
composite G2 -91
G3 -102
G3B3 -100
G4 -94
CBS-Q -103

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -222 -208 -208 -205 -205 -205 -192 -202 -202 -203   -198 -204 -200 -198 -191 -189 -189 -200 -188
density functional LSDA 0 0 0 -0 -0 0 0 -0 0 0     0 0   0     -0  
BLYP -165 -146 -146 -141 -139 -139 -115 -135 -135 -138     -140 -132         -132  
B1B95 -172 -153 -153 -240 -146 -146 -125 -143 -143 -144     -147 -138   -122 -109   -138  
B3LYP -170 -152 -152 -147 -146 -146 -125 -142 -142 -145   -136 -146 -139 -135 -121 -119 -117 -139  
B3LYPultrafine         -146                       -119      
B3PW91 -177 -158 -158 -153 -152 -152 -131 -149 -149 -151     -152 -145         -145  
mPW1PW91 -180 -161 -161 -157 -156 -156 -136 -152 -152 -155     -156 -149         -149  
M06-2X     -147   -138                              
PBEPBE -173 -152 -152 -147 -146 -146 -122 -142 -142 -145     -146 -138   -118 -115   -138  
PBE1PBE         -156                              
HSEh1PBE   -161     -156   -135             -149            
TPSSh         -151   -130     -150       -144            
wB97X-D     -152   -146   -125   -143     -137 -125 -138     -119      
B97D3   -158     -150   -123   -146   -123 -140   -142     -115      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -145 -129 -129 -128 -132 -132 -111 -128 -128 -126   -121 -132 -118 -111 -107 -99   -118  
MP2=FULL -145 -129 -129 -128 -132 -132 -111 -127 -127 -126     -132 -119 -111 -107 -98   -119  
MP3         -141   -141                          
MP3=FULL         -141   -124                          
MP4   -118     -125       -121                      
B2PLYP         -142                 -133            
Configuration interaction CID   -147 -147 -148 -149     -146                        
CISD   -147 -147 -148 -150     -147                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   -138 -138 -139 -137 -137 -122 -134 -134 -132     -136 -128         -128  
QCISD(T)         -128               -127 -119   -109 -104   -119  
Coupled Cluster CCD   -137 -137 -137 -135 -135 -119 -132 -132 -129     -134 -125   -116 -110   -125  
CCSD         -137                              
CCSD(T)         -126               -126 -118 -113 -108 -103   -118  
CCSD(T)=FULL         -127                   -114          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

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 -203 -201 -206 -203 -203 -204     -198
density functional B3LYP -143 -142 -144 -142 -143 -143     -136
PBEPBE                 -135
Moller Plesset perturbation MP2 -123 -126 -122 -124 -122 -121     -115
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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