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Calculated Ionization Energy for PF2 (Phosphorus difluoride)

20 09 09 14 00
Experimental Ionization Energy is 8.84 ± 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
semi-empirical AM1  
PM3  
PM6  
composite G2 8.869
G3 8.921
G3B3 8.924
G4 8.903
CBS-Q 8.891

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 6.163 9.415 8.648 10.219 8.690 8.690 8.983 8.888 8.888 8.494 8.657 8.938 9.082 8.659 8.637 9.096 8.713 8.650 9.089 8.708
density functional BLYP 5.126 8.780 8.261 9.514 8.557 8.557 9.081 8.863 8.863 8.443 8.843 9.028 8.789 8.769   9.145 8.903   9.144 8.899
B1B95 5.826 8.576 8.576 9.986 8.773 8.773 9.161 9.025 9.025 8.620   9.120 9.053 8.857   9.239 8.941   9.235 8.936
B3LYP 5.745 9.267 8.656 10.019 8.891 8.891 9.341 9.165 9.165 8.743 9.070 9.298 9.160 9.028 9.036 9.417 9.131 9.071 9.415 9.127
B3LYPultrafine   9.267     8.891 8.891 9.341 9.165   8.743 9.070 9.298 9.160 9.028   9.417 9.131   9.415 9.127
B3PW91 5.857 9.366 8.744 10.095 8.950 8.950 9.346 9.213 9.213 8.806 9.085 9.306 9.230 9.057   9.423 9.138   9.419 9.132
mPW1PW91 5.935 9.418 8.778 10.155 8.974 8.974 9.366 9.231 9.231 8.826 9.097 9.317 9.259 9.064   9.445 9.148   9.440 9.143
M06-2X 5.978 9.482 8.731 10.176 8.848 8.848 9.209 9.140 9.140 8.674 8.962 9.218 9.100 8.977   9.255 9.052   9.250 9.047
PBEPBE 5.273 8.958 8.427 9.674 8.699 8.699 9.175 8.985 8.985 8.594 8.944 9.122 8.944 8.878   9.242 8.998   9.239 8.994
PBEPBEultrafine   8.958     8.699 8.699 9.175 8.985   8.594 8.944 9.122 8.944 8.878   9.242 8.998   9.239 8.994
PBE1PBE 5.847 8.730 8.730 10.110 8.930 8.930 9.325 9.183 9.183 8.785 9.057 9.282 9.218 9.024   9.406 9.112   9.402 9.107
HSEh1PBE 5.841 9.360 8.727 10.100 8.930 8.930 9.330 9.183 9.183 8.781 9.058 9.289 9.215 9.027   9.409 9.114   9.405 9.110
TPSSh 5.647 9.251 8.671 9.970 8.892 8.892 9.301 9.162 9.162 8.771 9.059 9.260 9.151 9.024 9.023 9.361 9.113 9.056 9.356 9.108
wB97X-D 5.919 9.369 8.694 10.112 8.893 8.893 9.280 9.155 9.155 8.727 8.998 9.222 9.180 8.960 8.946 9.357 9.029 8.969 9.350 9.022
B97D3 5.519 9.053 8.514 9.740 8.729 8.729 9.161 9.009 9.009 8.614 8.922 9.108 8.971 8.869 8.879 9.220 8.971 8.918 9.215 8.967
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 4.918 8.680 8.081 9.497 8.429 8.429 8.879 8.604 8.604 8.395 8.724 8.793 8.718 8.651 8.723 9.049 8.808 8.777 9.049 8.806
MP2=FULL 4.905 8.672 8.069 9.489 8.410 8.410 8.857 8.602 8.602 8.355 8.710 8.780 8.707 8.631 8.703 9.030 8.774 8.745 9.029 8.765
B2PLYP 5.351 8.994 8.414 9.762 8.681 8.681 9.130 8.915 8.915 8.578 8.899 9.068 8.962 8.843   9.240 8.968   9.239 8.965
B2PLYP=FULL 5.347 8.992 8.411 9.760 8.676 8.676 9.123 8.914 8.914 8.567 8.896 9.064 8.959 8.838   9.235 8.959   9.233 8.954
B2PLYP=FULLultrafine 5.347 8.992 8.411 9.760 8.676 8.676 9.123 8.914 8.914 8.567 8.896 9.064 8.959 8.838   9.235 8.959   9.233 8.954
Configuration interaction CID   8.969 8.320 9.802 8.592     8.771     8.784   8.930 8.753         9.142 8.859
CISD   8.910 8.286 9.739 8.574     8.755     8.783   8.911 8.749         9.136 8.859
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   8.726 8.158 9.516 8.489 8.489 8.930 8.675 8.675 8.524 8.825 8.850 8.813 8.763   9.130 8.911   9.132 8.909
QCISD(T)         8.446     8.615     8.811 8.803 8.754 8.733   9.103 8.901   9.107 8.899
QCISD(T)=FULL         8.428   8.875       8.804     8.715 8.804 9.084 8.869 8.848 9.087 8.861
Coupled Cluster CCD   8.871 8.236 9.695 8.539 8.539 8.950 8.716 8.716 8.530 8.811 8.879 8.867 8.764   9.144 8.898   9.145 8.895
CCSD         8.523 8.523 8.953 8.702 8.702 8.545 8.837 8.875 8.852 8.780 8.845 9.153 8.923 8.891 9.155 8.921
CCSD=FULL         8.506         8.511 8.834 8.864 8.841 8.764 8.832 9.135 8.893   9.135 8.884
CCSD(T)         8.457 8.457 8.903 8.626 8.626 8.506 8.815 8.812 8.767 8.739 8.823 9.111 8.906 8.878 9.115 8.904
CCSD(T)=FULL         8.439           8.808 8.800 8.756 8.721 8.807 9.092 8.873 8.850 9.094 8.865
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 10.810 9.054 10.581 8.989 10.581 10.311     8.612
density functional BLYP                 8.760
B1B95                 8.821
B3LYP 10.600 9.288 10.421 9.234 10.396 10.201     9.001
B3LYPultrafine                 9.001
B3PW91                 9.018
mPW1PW91                 9.025
M06-2X                 8.904
PBEPBE                 8.861
PBEPBEultrafine                 8.861
PBE1PBE                 8.988
HSEh1PBE                 8.995
TPSSh                 8.990
wB97X-D 10.617 9.225 10.427 9.159 10.439 10.264     8.920
B97D3                 8.841
Moller Plesset perturbation MP2 10.143 8.905 9.961 8.853 9.951 9.745     8.629
MP2=FULL                 8.615
B2PLYP                 8.821
B2PLYP=FULL                 8.817
B2PLYP=FULLultrafine                 8.817
Configuration interaction CID                 8.713
CISD                 8.711
Quadratic configuration interaction QCISD                 8.735
QCISD(T)                 8.710
QCISD(T)=FULL                 8.702
Coupled Cluster CCD                 8.729
CCSD                 8.750
CCSD=FULL                 8.747
CCSD(T)                 8.716
CCSD(T)=FULL                 8.708
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.