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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 | -2673.0181140 | -2673.4446071 | 0.4264932 | 0.0000000 | 2673.4446071 | ||||||
cm-1 | 353.0 | 310.6 | 42.4 | ||||||||
eV | -72736.522 | 0.044 | -72736.478 | -72748.127 | 0.039 | -72748.089 | 11.605 | 0.005 | 11.611 | 0.000 | 72748.127 |