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Calculated singlet - triplet Gaps for NCN (NCN)

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
composite G1 -108
G2MP2 -109
G2 -111
G3 -121
G3B3 -122
G4 -118
CBS-Q -128

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 daug-cc-pVTZ
hartree fock HF -365 -278 -278 -284 -266 -266 -265 -264 -264 -262   -265 -266 -261 -260 -264 -260 -260 -260
density functional LSDA -147 -129 -129 -127 -122 -122 -120 -121 -121 -121   -120 -123 -119   -120 -118    
BLYP -151 -132 -132 -130 -126 -126 -124 -124 -124 -126   -124 -127 -124          
B1B95 -179 -151 -151 -150 -144 -144 -143 -143 -143 -143   -143 -145 -142   -143 -141    
B3LYP -172 -146 -146 -145 -141 -141 -139 -139 -139 -140   -138 -142 -138 -137 -139 -137 -136  
B3LYPultrafine         -141             -138 -142 -138   -139 -137    
B3PW91 -183 -155 -155 -154 -150 -150 -148 -148 -148 -149   -148 -151 -147          
mPW1PW91 -192 -162 -162 -162 -157 -157 -155 -155 -155 -156   -155 -157 -154   -155 -153    
M06-2X -175 -147 -147 -149 -140 -140 -140 -140 -140 -139   -139 -141 -139   -139 -138    
PBEPBE -161 -140 -140 -138 -134 -134 -132 -133 -133 -134   -133 -135 -132   -133 -131    
PBEPBEultrafine         -134             -133 -135 -132   -133 -131    
PBE1PBE -192 -162 -162 -161 -156 -156 -155 -155 -155 -156   -155 -157 -154   -155 -153    
HSEh1PBE -192 -161 -161 -161 -156 -156 -155 -154 -154 -156   -154 -157 -154   -155 -153    
TPSSh   -156 -156 -154 -150 -150 -149 -149   -150   -149 -151 -149   -149 -148    
wB97X-D     -152   -146   -145   -145     -145 -145 -144     -143    
B97D3   -148     -142   -140   -141   -140 -141   -142     -141    
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 -151 -104 -104 -95 -87 -87 -84 -86 -86 -79   -86 -88 -75 -69 -81 -71 -67  
MP2=FULL -151 -104 -104 -94 -88 -88 -85 -86 -86 -79   -86 -88 -76 -70 -81 -73 -68  
MP3         -127   -126         -128 -127 -117          
MP3=FULL         -127   -126         -128 -127 -117          
MP4   -104     -92       -89     -88 -93 -79   -87 -77    
MP4=FULL   -104     -92       -89       -93 -81   -87 -78    
Configuration interaction CID   -164 -164 -163 -157     -157                      
CISD   -176 -176 -176 -166     -165                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   -166 -166 -166 -154 -154 -152 -153 -153 -146   -153 -154 -145   -151 -143    
QCISD(T)         -135             -134 -136 -126   -132 -124    
Coupled Cluster CCD   -142 -142 -139 -129 -129 -127 -128 -128 -120   -129 -129 -119   -125 -116    
CCSD         -155             -154 -155 -146 -142 -152 -144 -142  
CCSD=FULL         -155             -154 -155 -146 -143 -152 -144 -142  
CCSD(T)         -134             -133 -134 -124 -121 -130 -122 -120  
CCSD(T)=FULL         -134             -133 -134 -125 -122 -131 -123 -121  
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 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 -291 -270 -294 -268 -291 -291     -261
density functional B3LYP -150 -144 -150 -144 -145 -145     -137
PBEPBE                 -132
Moller Plesset perturbation MP2 -96 -87 -90 -84 -91 -90     -74
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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