return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for BCl3 (Borane, trichloro-)

20 09 09 14 00
Experimental Ionization Energy is 11.64 ± 0.02 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 11.807
G3 11.801
G3B3 11.688
G4 -1174166.452
CBS-Q 11.686

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 11.626 12.436 12.063 12.333 11.868 11.868 11.864 11.886 11.886 11.744 11.715 11.840 11.812 11.730 11.715 11.795 11.731 11.714 11.783 11.728
density functional BLYP 9.880 10.936 10.709 10.841 10.591 10.591 10.685 10.750 10.750 10.524 10.621 10.660 10.530 10.604   10.650 10.629   10.645 10.627
B1B95 10.807 11.428 11.428 11.566 11.258 11.258 11.290 11.329 11.329 11.167   11.264 11.206 11.193   11.238 11.203   11.229 11.201
B3LYP 10.614 11.597 11.342 11.498 11.204 11.204 11.265 11.321 11.321 11.123 11.182 11.243 11.145 11.177 11.178 11.222 11.191 11.180 11.216 11.189
B3LYPultrafine   11.597     11.204 11.204 11.265 11.321   11.123 11.182 11.243 11.145 11.177   11.222 11.191   11.216 11.189
B3PW91 10.760               11.357 11.199 11.217 11.296       11.268 11.229   11.258 11.227
mPW1PW91 10.856 11.805 11.541 11.672 11.365 11.365 11.391 11.423 11.423 11.264 11.282 11.364 11.315 11.287   11.337 11.297   11.328 11.295
PBEPBE 10.120 11.172 10.940 11.053 10.799 10.799 10.860 10.909 10.909 10.718 10.782 10.829 10.743 10.770   10.814 10.792   10.807 10.790
PBEPBEultrafine   11.172     10.799 10.799 10.860 10.909   10.718 10.782 10.829 10.743 10.770   10.814 10.792   10.807 10.790
PBE1PBE 10.797 11.506 11.506 11.647 11.339 11.339 11.367 11.404 11.404 11.239 11.262 11.339 11.284 11.263   11.310 11.273   11.301 11.271
HSEh1PBE 10.764 11.738 11.476 11.611 11.306 11.306 11.336 11.378 11.378 11.210 11.236 11.311 11.252 11.237   11.281 11.247   11.272 11.244
TPSSh 10.500 11.521 11.268 11.384 11.097 11.097 11.125 11.166 11.166 11.007 11.036 11.105 11.040 11.037 11.032 11.066 11.049 11.036 11.057 11.047
wB97X-D   12.026 11.757 11.897 11.575 11.575 11.597 11.627 11.627     11.573 11.538              
B97D3 10.302 11.172 10.936 11.033 10.775 10.775 10.832 10.880 10.880 10.695 10.755 10.810 10.727 10.749 10.754 10.790 10.767 10.759 10.782 10.765
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 10.812 11.681 11.623 11.583 11.495 11.495 11.520 11.575 11.575 11.730 11.760 11.565 11.559 11.757 11.867 11.717 11.817   11.709  
MP2=FULL 10.808 11.676 11.618 11.578 11.488 11.488 11.513 11.562 11.562 11.725 11.752 11.554 11.555 11.744 11.860 11.713 11.801   11.704 11.804
MP3         11.526   11.546       11.798 11.594 11.584 11.800         11.731 11.858
MP4=FULL   11.598     11.349       11.411       11.418 11.641   11.597 11.707   11.589 11.711
B2PLYP 10.761 11.744 11.506 11.677 11.343 11.343 11.391 11.438 11.438 11.388 11.434 11.388 11.322 11.425   11.440 11.462   11.434 11.461
B2PLYP=FULL 10.760 11.743 11.505 11.676 11.341 11.341 11.389 11.434 11.434 11.385 11.430 11.385 11.321 11.420   11.439 11.455   11.432 11.455
B2PLYP=FULLultrafine 10.760 11.743 11.505 11.676 11.341 11.341 11.389 11.434 11.434 11.385 11.430 11.385 11.321 11.420   11.439     11.432 11.455
Configuration interaction CID   11.941 11.883 11.830 11.711     11.773     11.878   11.744 11.893         11.835 11.930
CISD   11.893 11.854 11.783 11.681     11.744     11.855   11.715 11.869         11.808 11.907
Coupled Cluster CCD   11.818 11.772 11.714 11.614 11.614 11.635 11.684 11.684 11.883 11.905 11.685 11.672 11.910   11.831 11.966   11.824 11.968
CCSD         11.439 11.439 11.463 11.510 11.510                      
CCSD=FULL         11.434                              
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 12.442 11.905 12.417 11.894 12.619 12.456     11.710
density functional BLYP                 10.589
B1B95                 11.178
B3LYP 11.589 11.235 11.543 11.210 11.686 11.565     11.160
B3LYPultrafine                 11.160
B3PW91                 11.207
mPW1PW91                 11.270
PBEPBE                 10.756
PBEPBEultrafine                 10.756
PBE1PBE                 11.246
HSEh1PBE                 11.221
TPSSh                 11.022
wB97X-D 11.964 11.577 11.923   12.151        
B97D3                 10.733
Moller Plesset perturbation MP2 11.727 11.680 11.688 11.643 11.860 11.672     11.748
MP2=FULL                 11.752
MP3                 11.792
MP4=FULL                 11.647
B2PLYP                 11.412
B2PLYP=FULL                 11.411
B2PLYP=FULLultrafine                 11.411
Configuration interaction CID                 11.879
CISD                 11.856
Coupled Cluster CCD                 11.903
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.