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 F+ (Fluorine atom 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 AM1  
PM3  
PM6  
composite G2 -260
G3 -259
G3B3 -258
G4 -258
CBS-Q -258

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 -424 -407 -407 -412 -419 -419 -420 -423 -423 -421 -423 -420 -425 -425 -421 -425 -425
ROHF   -403 -403 -406 -406 -406 -407 -408 -408   -409 -405 -407 -407 -406 -407 -407
density functional LSDA -362 -352 -352 -353 -350 -350 -350 -349 -349 -347 -350 -349 -348   -348 -348  
BLYP -356 -345 -345 -345 -344 -344 -343 -344 -344 -344 -344 -344 -344   -344 -344  
B1B95 -367 -352 -352 -355 -355 -355 -355 -355 -355 -354 -356 -355 -355   -355 -355  
B3LYP -360 -348 -348 -349 -350 -350 -350 -350 -350 -350 -351 -350 -351 -351 -350 -350 -351
B3LYPultrafine   -348     -350 -350 -350 -350     -351 -350 -351   -350 -350  
B3PW91 -376 -363 -363 -365 -366 -366 -367 -367 -367 -366 -368 -366 -368   -367 -368  
mPW1PW91 -381 -367 -367 -370 -371 -371 -372 -372 -372 -372 -373 -371 -373   -372 -373  
M06-2X -340 -325 -325 -330 -330 -330 -330 -330 -330 -326 -331 -328 -329   -329 -329  
PBEPBE -377 -362 -362 -364 -363 -363 -363 -363 -363 -363 -363 -363 -363   -363 -363  
PBEPBEultrafine   -362     -363 -363 -363 -363     -363 -363 -363   -363 -363  
PBE1PBE -384 -368 -368 -371 -373 -373 -373 -374 -374 -373 -374 -373 -374   -373 -374  
HSEh1PBE -384 -366 -366 -370 -371 -371 -371 -372 -372 -371 -372 -371 -373   -372 -373  
TPSSh -392 -372 -372 -374 -376 -376 -376 -377 -377 -376 -377 -376 -378 -378 -376 -378 -378
wB97X-D -363 -345 -345 -348 -349 -349 -349 -351 -351 -348 -351 -349 -352 -351 -350 -352 -351
B97D3 -390 -382 -382 -383 -382 -382 -382 -383 -383 -382 -383 -382 -385 -384 -382 -385 -384
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
Moller Plesset perturbation MP2 -382 -358 -358 -364 -370 -370 -371 -370 -370 -365 -371 -371 -364 -359 -371 -363 -358
MP2=FULL -381 -357 -357 -363 -370 -370 -371 -370 -370 -365 -371 -370 -364 -359 -370 -363 -358
ROMP2   -357 -357 -362 -369 -369 -370 -370 -370 -365 -371 -370 -364   -371    
MP3         -356   -357       -356 -356 -349        
MP3=FULL   -342 -342 -348 -356 -356 -357 -356 -356 -350 -356 -356 -349   -356 -348  
MP4   -334     -347       -346   -346 -346 -339   -346 -338  
MP4=FULL   -334     -347       -346     -346 -339   -346 -338  
B2PLYP -365 -348 -348 -351 -354 -354 -355 -355 -355 -353 -356 -355 -354   -355 -353  
B2PLYP=FULL -364 -348 -348 -351 -354 -354 -355 -355 -355 -353 -356 -355 -353   -355 -353  
B2PLYP=FULLultrafine -382 -368 -368 -370 -374 -374 -374 -375 -375 -375 -376 -374 -376   -375 -376  
Configuration interaction CID   -303 -303 -306 -311     -318                  
CISD   -303 -303 -307 -312     -319                  
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
Quadratic configuration interaction QCISD   -291 -291 -296 -296 -296 -297 -301 -301 -293 -300 -297 -296   -298 -295  
QCISD(T)         -277     -278     -278 -276 -271   -276 -270  
QCISD(T)=FULL         -277   -278         -275 -272 -270 -276 -271 -269
QCISD(TQ)         -273   -274         -271 -266 -264 -271 -265 -263
QCISD(TQ)=FULL         -273   -274         -271 -267 -265 -271 -266 -265
Coupled Cluster CCD   -290 -290 -295 -295 -295 -296 -301 -301 -293 -300 -296 -296   -297 -295  
CCSD         -296         -292 -300 -296 -296 -294 -297 -295 -294
CCSD=FULL         -296         -293 -301 -297 -297 -296 -298 -296 -296
CCSD(T)         -277 -277 -278 -278 -278 -270 -278 -275 -271 -269 -276 -270 -268
CCSD(T)=FULL         -277           -278 -275 -272 -270 -276 -271 -269
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

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 -415 -423 -416 -423 -415 -415      
density functional B3LYP -352 -352 -351 -352 -350 -350      
wB97X-D -344 -345 -343 -344 -351 -351      
Moller Plesset perturbation MP2 -367 -374 -365 -372 -368 -368      
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