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Calculated Ionization Energy for CHCl2 (dichloromethyl radical)

20 09 09 14 00
Experimental Ionization Energy is 8.32 ± 0.01 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
composite G2 8.305
G3 8.391
G3B3 8.360
G4 8.390
CBS-Q 8.416

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 8.193 9.237 8.555 9.056 8.333 8.333 8.351 8.345 8.348 8.161 8.356 8.287 8.175 8.286 8.184
density functional BLYP 7.376 8.455 8.037 8.339 7.965 7.968 8.088 8.119 8.125 7.908 8.084 7.961 8.013 8.093 8.048
B1B95 7.860   8.345 8.659 8.188 8.188 8.250 8.253 8.260 8.099 8.244 8.181 8.152 8.229 8.170
B3LYP 7.884 8.898 8.441 8.775 8.332 8.335 8.421 8.443 8.450 8.250 8.420 8.321 8.330 8.410 8.352
B3LYPultrafine   8.898     8.332 8.335 8.420 8.443     8.420 8.321 8.330 8.410 8.352
B3PW91 7.973 8.971 8.530 8.819 8.385 8.389 8.438 8.445 8.451 8.300 8.437 8.384 8.350 8.423 8.362
mPW1PW91 8.034 9.018 8.566 8.868 8.418 8.421 8.473 8.471 8.477 8.327 8.466 8.412 8.373 8.451 8.390
M06-2X 7.959 8.991 8.509 8.891 8.383 8.383 8.440 8.469 8.471 8.274 8.452 8.342 8.345 8.392 8.355
PBEPBE 7.486 8.582 8.187 8.451 8.092 8.096 8.185 8.200 8.206 8.034 8.175 8.092 8.112 8.182 8.144
PBEPBEultrafine   8.583     8.092 8.096 8.185 8.200     8.175 8.092 8.112 8.182 8.143
PBE1PBE 7.945   8.518 8.827 8.378 8.378 8.434 8.436 8.443 8.287 8.426 8.367 8.336 8.409 8.354
HSEh1PBE 7.939 8.959 8.509 8.817 8.369 8.373 8.428 8.433 8.440 8.281 8.423 8.358 8.334 8.404 8.351
TPSSh 7.852 8.903 8.447 8.735 8.306 8.308 8.361 8.370 8.374 8.224 8.361 8.300 8.276 8.340 8.294
wB97X-D 8.012 9.033 8.582 8.871 8.403 8.408 8.452 8.452 8.459 8.295 8.448 8.408 8.334 8.434 8.341
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 7.047 8.470 8.006 8.339 7.868 7.887 7.941 7.936 7.961 8.030 7.989 7.957 8.089 8.143 8.161
MP2=FULL 7.041 8.468 8.002 8.335 7.859 7.878 7.932 7.928 7.953 8.005 7.984 7.949 8.070 8.132 8.132
MP3         8.042   8.111       8.169 8.130 8.269    
MP3=FULL   8.686 8.164 8.550 8.035 8.054 8.104 8.105 8.130 8.186 8.165 8.123 8.250 8.307 8.311
MP4   8.398     7.809       7.907   7.934 7.903 8.078 8.123 8.165
MP4=FULL   8.393     7.799       7.895     7.893 8.056 8.112 8.134
B2PLYP 7.549 8.698 8.244 8.573 8.121 8.129 8.202 8.212 8.224 8.125 8.216 8.143 8.193 8.267 8.235
B2PLYP=FULL 7.548 8.698 8.243 8.572 8.119 8.127 8.200 8.210 8.222 8.118 8.215 8.140 8.188 8.264 8.227
B2PLYP=FULLultrafine 7.548 8.698 8.243 8.572   8.127 8.200 8.210 8.221 8.118 8.214     8.264  
Configuration interaction CID   8.781 8.270 8.639 8.114     8.169              
CISD   8.703 8.242 8.558 8.083     8.142              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   8.537 8.122 8.400 7.971 7.989 8.046 8.047 8.069 8.166 8.105 8.063 8.230 8.262 8.302
QCISD(T)         7.870     7.945     8.001 7.961 8.152 8.187 8.242
QCISD(T)=FULL         7.862   7.943         7.954 8.134 8.178 8.213
Coupled Cluster CCD   8.717 8.206 8.584 8.067 8.084 8.134 8.132 8.155 8.222 8.188 8.146 8.279 8.326 8.345
CCSD         8.009         8.194 8.141 8.097 8.257 8.292 8.328
CCSD=FULL         8.002         8.171 8.137 8.090 8.240 8.283 8.301
CCSD(T)         7.884 7.902   7.959     8.016 7.974 8.164 8.198 8.252
CCSD(T)=FULL         7.876           8.011 7.967 8.145 8.189 8.224
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 aug-cc-pVDZ aug-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 9.074 8.343 9.070 8.356 9.225 9.114      
density functional B3LYP 8.892 8.437 8.871 8.435 8.914 8.814      
wB97X-D 8.897 8.395 8.879 8.393 9.047 8.969      
Moller Plesset perturbation MP2 8.400 8.001 8.386 8.011 8.441 8.348      
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.