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Calculated Ionization Energy for CHFCl (Chlorofluoromethyl radical)

20 09 09 14 00
Experimental Ionization Energy is 8.37 ± 0.05 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 8.385
G3 8.463
G3B3 8.464
G4 8.500
CBS-Q 8.467

Ionization Energies in eV
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-pVDZ daug-cc-pVTZ
hartree fock HF 7.536 9.167 8.689 9.224 8.298 8.296 8.420 8.351 8.355 8.112 8.216 8.405 8.298 8.210 8.210 8.371 8.242 8.220 8.355 8.237
density functional BLYP 6.757 8.465 8.129 8.580 8.061 8.064 8.368 8.270 8.275 7.990 8.286 8.342 8.108 8.220   8.368 8.302   8.363 8.298
B1B95 7.228 8.453 8.453 8.895 8.246 8.246 8.451 8.363 8.369 8.141   8.427 8.278 8.296   8.432 8.349   8.420 8.344
B3LYP 7.257 8.905 8.545 9.011 8.403 8.405 8.653 8.566 8.572 8.306 8.544 8.632 8.440 8.497 8.525 8.642 8.561 8.547 8.634 8.557
B3LYPultrafine   8.905     8.403 8.405 8.653 8.566   8.306 8.544 8.632 8.440 8.497   8.642 8.561   8.634 8.557
B3PW91 7.321 8.984 8.627 9.051 8.441 8.443 8.642 8.558 8.564 8.340 8.527 8.620 8.479 8.494   8.627 8.544   8.615 8.540
mPW1PW91 7.379 9.027 8.665 9.095 8.464 8.466 8.667 8.574 8.580 8.357 8.543 8.639 8.499 8.508   8.648 8.562   8.636 8.559
M06-2X 7.329 9.062 8.673 9.115 8.427 8.425 8.616 8.568 8.569 8.301 8.507 8.624 8.426 8.497   8.569 8.542   8.558 8.538
PBEPBE 6.829 8.587 8.258 8.674 8.155 8.158 8.422 8.321 8.327 8.085 8.340 8.393 8.203 8.281   8.420 8.359   8.412 8.355
PBEPBEultrafine   8.587     8.155 8.158 8.422 8.321   8.085 8.340 8.393 8.203 8.281   8.420 8.359   8.412 8.355
PBE1PBE 7.282 8.607 8.607 9.045 8.414 8.414 8.619 8.528 8.534 8.309 8.500 8.594 8.447 8.464   8.600 8.520   8.589 8.516
HSEh1PBE 7.280 8.965 8.603 9.042 8.414 8.416 8.622 8.533 8.539 8.310 8.504 8.600 8.447 8.469   8.602 8.525   8.591 8.521
TPSSh 7.179 8.911 8.549 8.961 8.368 8.369 8.578 8.491 8.495 8.272 8.468 8.559 8.402 8.434 8.456 8.558 8.491 8.479 8.546 8.488
wB97X-D 7.338 8.986 8.626 9.053 8.404 8.408 8.599 8.509 8.516 8.281 8.453 8.563 8.442 8.416 8.433 8.575 8.458 8.450 8.561 8.453
B97D3 7.083 8.697 8.339 8.739 8.185 8.188 8.424 8.335 8.340 8.101 8.325 8.400 8.225 8.279 8.309 8.410 8.345 8.335 8.400 8.342
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 6.339 8.461 8.098 8.607 7.974 7.997 8.212 8.054 8.086 8.041 8.274 8.200 8.040 8.215 8.306 8.351 8.333 8.353 8.340 8.332
MP2=FULL 6.335 8.460 8.094 8.604 7.964 7.987 8.202 8.049 8.080 8.013 8.261 8.196 8.033 8.194 8.298 8.340 8.301 8.341 8.329 8.300
MP3         8.153   8.368       8.428 8.364 8.215 8.380         8.494 8.487
MP3=FULL   8.702 8.308 8.843 8.144 8.168 8.359 8.222 8.256 8.190 8.416 8.361 8.208 8.358   8.496 8.456   8.484 8.454
MP4   8.381     7.917       8.038   8.274 8.149 7.993 8.201   8.339 8.337   8.329 8.337
MP4=FULL   8.378     7.905       8.030   8.260   7.985 8.178     8.304   8.318  
B2PLYP 6.889 8.698 8.339 8.816 8.199 8.208 8.442 8.328 8.342 8.160 8.393 8.422 8.247 8.339   8.485 8.424   8.476 8.421
B2PLYP=FULL 6.888 8.698 8.338 8.815 8.196 8.205 8.439 8.327 8.340 8.152 8.389 8.421 8.245 8.333   8.482 8.415   8.473 8.412
B2PLYP=FULLultrafine 6.888 8.698 8.338 8.815 8.196 8.205 8.439 8.327 8.340 8.152 8.389 8.421 8.245 8.333   8.482 8.415   8.473 8.412
Configuration interaction CID   8.765 8.377 8.898 8.180     8.250     8.358   8.229 8.327         8.447  
CISD   8.693 8.330 8.822 8.146     8.221     8.343   8.199 8.311         8.426 8.395
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   8.537 8.204 8.668 8.065 8.086 8.297 8.154 8.184 8.160 8.384 8.293 8.139 8.330   8.453 8.445   8.442  
QCISD(T)         7.986     8.072     8.333 8.214 8.058 8.271   8.398 8.405   8.388 8.405
QCISD(T)=FULL         7.976   8.215       8.326   8.051 8.250   8.388 8.372   8.378 8.371
Coupled Cluster CCD   8.710 8.322 8.856 8.163 8.185 8.380 8.240 8.271 8.221 8.430 8.375 8.224 8.383   8.512 8.488   8.500 8.488
CCSD         8.104 8.126 8.331 8.188 8.218 8.189 8.408 8.327 8.173 8.356 8.455 8.479 8.468   8.468 8.468
CCSD=FULL         8.094         8.161 8.397 8.324 8.167 8.335   8.469 8.437   8.458  
CCSD(T)         8.000 8.022 8.237 8.085 8.116     8.228 8.071 8.282 8.397 8.408 8.414      
CCSD(T)=FULL         7.990             8.224 8.064 8.260     8.382     8.381
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-pVDZ daug-cc-pVTZ

Ionization Energies in eV
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 9.369 8.416 9.339 8.423 9.456 9.385     8.209
density functional BLYP                 8.240
B1B95                 8.306
B3LYP 9.294 8.648 9.266 8.657 9.265 9.196     8.511
B3LYPultrafine                 8.511
B3PW91                 8.503
mPW1PW91                 8.519
M06-2X                 8.483
PBEPBE                 8.302
PBEPBEultrafine                 8.302
PBE1PBE                 8.476
HSEh1PBE                 8.483
TPSSh                 8.446
wB97X-D 9.234 8.536 9.207 8.542 9.298 9.245     8.426
B97D3                 8.293
Moller Plesset perturbation MP2 8.843 8.197 8.819 8.215 8.847 8.789     8.234
MP2=FULL                 8.226
MP3                 8.393
MP3=FULL                 8.387
MP4                 8.225
MP4=FULL                 8.218
B2PLYP                 8.356
B2PLYP=FULL                 8.354
B2PLYP=FULLultrafine                 8.354
Configuration interaction CID                 8.335
CISD                 8.320
Quadratic configuration interaction QCISD                 8.348
QCISD(T)                 8.293
QCISD(T)=FULL                 8.287
Coupled Cluster CCD                 8.397
CCSD                 8.373
CCSD=FULL                 8.369
CCSD(T)                 8.303
CCSD(T)=FULL                 8.296
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.