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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 | -138.7957502 | -139.1286413 | 0.3328911 | 0.0000000 | 139.1286413 | ||||||
cm-1 | 5703.3 | 5192.7 | 510.6 | ||||||||
eV | -3776.824 | 0.707 | -3776.117 | -3785.883 | 0.644 | -3785.239 | 9.058 | 0.063 | 9.122 | 0.000 | 3785.883 |