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Calculated singlet - triplet Gaps for OH+ (hydoxyl cation)

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 -231
G3 -235
G3B3 -236
G4 -232
CBS-Q -227

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 -384 -356 -356 -357 -364 -362 -363 -366 -363 -360   -364 -361 -363 -363 -362 -363 -363 -363 -363
density functional LSDA   -299 -299 -297 -294 -292 -291 -292 0 -0     -291 -288   -290 -288      
BLYP -311 -291 -291 -288 -288 -286 -285 -287 -285 -285     -286 -283         -283  
B1B95 -326 -299 -299 -298 -298 -297 -296 -298 -294 -293     -295 -294 -294 -295 -293 -294 -294  
B3LYP -315 -294 -294 -292 -293 -292 -291 -293 -290 -290   -291 -291 -289 -289 -290 -289 -289 -289  
B3LYPultrafine         -293                       -289      
B3PW91 -333 -309 -309 -309 -311 -309 -309 -310 -308 -307     -308 -307         -307  
mPW1PW91 -338 -313 -313 -313 -316 -314 -314 -315 -313 -312     -313 -312         -312  
M06-2X     -279   -280                              
PBEPBE -333 -308 -308 -307 -307 -306 -305 -307 -304 -304     -305 -303 -303 -304 -303 -303 -303  
PBE1PBE         -316                              
TPSSh         -321   -319     -318       -318            
wB97X-D     -292   -293   -291   -291     -293 -291 -291     -291      
B97D3   -320     -317   -315   -315   -314 -317   -316     -316      
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 -349 -312 -312 -313 -317 -315 -316 -317 -314 -306   -314 -314 -304 -299 -313 -303 -298 -304  
MP2=FULL -348 -312 -312 -313 -317 -315 -315 -316 -313 -306     -314 -304 -299 -313 -303 -298 -304  
MP3         -307   -305                          
MP3=FULL         -307   -306                          
MP4   -294     -301       -297                      
B2PLYP                           -293            
Configuration interaction CID   -283 -283 -285 -289     -290                        
CISD   -284 -284 -286 -290     -291                        
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   -267 -267 -270 -272 -271 -272 -274 -273 -263     -270 -264         -264  
QCISD(T)         -251               -250 -245   -250 -244   -245  
Coupled Cluster CCD   -267 -267 -269 -271 -270 -270 -274 -272 -263     -269 -264   -269 -263   -264  
CCSD(T)         -251               -250 -245 -242 -249 -243 -241 -245  
CCSD(T)=FULL         -251                   -243     -243    
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 -359 -366 -361 -368 -360 -360     -363
density functional B3LYP -294 -295 -294 -295 -293 -292     -290
PBEPBE                 -303
Moller Plesset perturbation MP2 -316 -320 -314 -318 -316 -316     -305
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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