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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -7.3161122 | -7.6792097 | 0.3630975 | 0.0000000 | 7.6792097 | ||||||
cm-1 | 2834.3 | 2796.1 | 38.3 | ||||||||
eV | -199.082 | 0.351 | -198.730 | -208.962 | 0.347 | -208.615 | 9.880 | 0.005 | 9.885 | 0.000 | 208.962 |