return to home page Computational Chemistry Comparison and Benchmark DataBase Release 21 (August 2020) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Excited State > Singlet triplet gap

Calculated singlet - triplet Gaps for SiF2 (Silicon difluoride)

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 317
G2MP2 319
G2 319
G3 317
G3B3 317
G4 317
CBS-Q 314

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 264 256 246 244 236 236 222 231 231 219   223 226 215 211 219 212 210 212
ROHF   256 246 244 236 236 222 231 231       226 215 211 219 212 210  
density functional LSDA 349   334 320 326 326 320 324 324 322     322 319   319 317    
BLYP 333 317 326 311 318 318 313 315 315 314     313 311          
B1B95 327   321 306 314 314 306 311 311 308     310 305   306 302    
B3LYP 328 316 324 309 316 316 310 314 314 311   309 311 308 307 309 307 306  
B3LYPultrafine         316                       307    
B3PW91 322 302 307 294 298 298 290 295 295 291     293 288          
mPW1PW91 318 299 304 291 294 294 286 291 291 286     289 284   284 282    
M06-2X 324 304 312 296 304 304 299 301 301 301     304 302   302 299    
PBEPBE 329 305 311 297 301 301 294 298 298 295     296 293   293 291    
HSEh1PBE 319 301 306 292 297 297 288 294 294 289     291 287   287 285    
TPSSh         291   283     284       282          
wB97X-D     319   318   310   317     311 310 309     307    
B97D3   305     306   302   305   303 301   302     300    
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 313 298 306 286 299 299 289 294 294 295   289 289 292 293 287 291 293  
MP2=FULL 314 299 309 287 302 302 292 297 297 301     291 295 299 289 295 299  
MP3         308   308                        
MP3=FULL         311   301                        
MP4   312     317       313         309          
Configuration interaction CID   293 303 282 291     284                      
CISD   293 302 282 290     284                      
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   304 318 295 312 312 303 308 308 307     303 303   301 302    
QCISD(T)         316               306 308          
Coupled Cluster CCD   303 319 295 313 313 304 309 309 309     305 305   302 303    
CCSD         313               303 304          
CCSD(T)         316               307 308 307 305 306 306  
CCSD(T)=FULL         318               307 310   306 309    
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 239 223 237 222 218 244     212
density functional B3LYP 304 305 304 305 288 312     307
PBEPBE                 291
Moller Plesset perturbation MP2 283 291 285 292 262 288     290
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.
Browse
PreviousNext