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III.D.10.

Calculated singlet - triplet Gaps for NO- (nitric oxide 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 -89
G2MP2 -90
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF -222 -208 -208 -205 -205 -205 -192 -202 -202 -203 -198 -204 -200   -191 -189 -200
density functional LSDA 0 -0 -0 -0 -0 -0 -0 -0 -0 0   -0 -0   -0   -0
SVWN   -147     -152   -114                    
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   -138
B3LYP -170 -152 -152 -147 -146 -146 -125 -142 -142 -145 -136 -146 -139   -121 -119 -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         -138                        
PBEPBE -173 -152 -152 -147 -146 -146 -122 -142 -142 -145   -146 -138       -138
PBE1PBE         -156                        
HSEh1PBE         -156                        
TPSSh         -151   -130           -144        
Moller Plesset perturbation MP2 -145 -129 -129 -128 -132 -132 -111 -128 -128 -126 -121 -132 -118 -0 -107 -99 -118
MP2=FULL -145 -129 -129 -128 -132 -132 -111 -127 -127 -126   -132 -119 -0 -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                  
Quadratic configuration interaction QCISD   -138 -138 -139 -137 -137 -122 -134 -134 -132   -136 -128       -128
QCISD(T)         -128             -127 -119       -119
Coupled Cluster CCD   -137 -137 -137 -135 -135 -119 -132 -132 -129   -134 -125       -125
CCSD(T)         -126             -126 -118   -108 -103 -118
CCSD(T)=FULL         -127                        

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -203 -201 -206 -203 -203 -204
density functional B3LYP -143 -142 -144 -142 -143 -143
Moller Plesset perturbation MP2 -123 -126 -122 -124 -122 -121
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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