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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 | -2356.8705968 | -2357.0870317 | 0.2164349 | 0.0000000 | 2357.0870317 | ||||||
cm-1 | 212.1 | 205.2 | 7.0 | ||||||||
eV | -64133.711 | 0.026 | -64133.684 | -64139.600 | 0.025 | -64139.575 | 5.889 | 0.001 | 5.890 | 0.000 | 64139.600 |