National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for CCl2 (dichloromethylene)

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 PM6  
composite G4 9.235
CBS-Q 9.248

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 8.086 9.380 8.415 9.044 8.345 8.345 8.402 8.412 8.412 8.232 8.432 8.433 8.266 8.241 8.473 8.288
density functional LSDA 9.150 10.370 9.495 10.080 9.455 9.455 9.574 9.576 9.576 9.413   9.544 9.508   9.672  
SVWN   10.370     9.455   9.574       9.587          
BLYP 8.677 9.864 9.029 9.589 8.930 8.930 9.074 9.066 9.066 8.862   8.980 8.950      
B1B95 8.941 2.701 9.049 9.635 8.935 8.965 9.057 9.057 9.057 8.915   9.060 8.941   8.517  
B3LYP 8.949 10.074 9.186 9.785 9.119 9.119 9.236 9.234 9.234 9.052 9.236 9.190 9.126   9.306 9.160
B3LYPultrafine         9.119                     9.161
B3PW91 8.989 10.089 9.188 9.754 9.083 9.083 9.162 9.157 9.157 9.012   9.179 9.063      
mPW1PW91 8.967 10.018 9.148 9.723 9.012 9.012 9.096 9.087 9.125 8.978   9.108 8.991      
M06-2X     9.262   9.262                      
PBEPBE 8.752 9.939 9.075 9.628 8.957 8.957 9.073 9.063 9.063 8.895   9.029 8.966      
PBE1PBE         9.013                      
HSEh1PBE   10.006     9.002   9.090           8.994      
TPSSh         9.030   9.108     8.951     9.009      
wB97X-D     9.236   9.151       9.222       9.124     9.145
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
Moller Plesset perturbation MP2 7.633 9.415 8.614 9.135 8.637 8.637 8.748 8.740 8.739 8.930 8.820 8.846 9.011   9.112  
MP2=FULL   9.418 8.613 9.136 8.619 8.619 8.731 8.728 8.728     8.835 8.966      
MP3         8.789                      
MP3=FULL         8.769   8.867                  
MP4   9.579     8.705                      
B2PLYP         8.896               9.028      
Configuration interaction CID   9.549 8.644 9.262 8.684     8.766                
CISD   9.495 8.623 9.200 8.650     8.736                
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
Quadratic configuration interaction QCISD   9.529 8.726 9.233 8.746 8.746 8.849 8.847 8.847     8.948        
QCISD(T)         8.731                      
Coupled Cluster CCD   9.624 8.770 9.342 8.832 8.832 8.926 8.925       9.032        
CCSD         8.770                      
CCSD(T)                         9.118      
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

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 9.180 8.508 9.138 8.477 9.277 9.140
density functional B3LYP 9.967 9.313 9.909 9.280 9.953 9.848
Moller Plesset perturbation MP2 9.290 8.941 9.294 8.974 9.292 9.232
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.