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III.D.10.

Calculated singlet - triplet Gaps for C2H+ (Ethynyl cation)

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 -235
G2MP2 -236
G2 -237
G3 -246
G4 -244
CBS-Q -243

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 -448 -425 -425 -441 -441 -441 -441 -439 -438 -442 -436 -444 -438 -437 -446 -438 -437
density functional LSDA -250 -234 -234 -242 -249 -248 -247 -245 -244 -248   -250 -243 -242 -250 -243 -242
BLYP -279 -260 -260 -268 -278 -275 -274 -272 -270 -276   -276 -270        
B1B95 -286 -274 -274 -283 -289 -289 -289 -288 -287 -289   -291 -285 -285 -286 -286  
B3LYP -295 -277 -277 -286 -295 -295 -294 -291 -290 -296 -290 -296 -290 -289 -296 -290 -289
B3LYPultrafine         -295                     -290  
B3PW91 -305 -289 -289 -298 -307 -306 -306 -304 -303 -308   -308 -303        
mPW1PW91 -312 -295 -295 -305 -314 -314 -313 -312 -311 -315   -316 -310        
PBEPBE -284 -266 -266 -274 -283 -282 -281 -280 -278 -283   -283 -278 -277     -277
PBE1PBE         -311                        
TPSSh         0   0           0        
Moller Plesset perturbation MP2 -240 -251 -251 -254 -259 -259 -259 -256 -255 -252 -256 -260 -247   -260 -246  
MP2=FULL -240 -251 -251 -254 -258 -258 -258 -254 -254 -251   -260 -246     -245  
MP3             0                    
MP3=FULL         0   0                    
MP4   -245     -249       -246                
B2PLYP                         -0        
Configuration interaction CID   -280 -280 -286 -297     -297                  
CISD   -296 -296 -306 -306     -306                  
Quadratic configuration interaction QCISD   -275 -275 -283 -280 -281 -281 -280 -280 -278   -283 -276        
QCISD(T)         -253             -253 -248   -254 -248  
Coupled Cluster CCD     -251 -254 -265 -265 -265 -265 -265 -264   -266 -261   -267 -261  
CCSD(T)         -250             -250 -247   -251 -247  
CCSD(T)=FULL         -250                        

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -465 -465 -456 -455 -441 -441
density functional B3LYP -307 -122 -309 -317 -287 -287
Moller Plesset perturbation MP2 -263 -264 -264 -271 -250 -250
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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