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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 | -2535.2473495 | -2535.5122838 | 0.2649343 | 0.0000000 | 2535.5122838 | ||||||
cm-1 | 253.4 | 199.6 | 53.7 | ||||||||
eV | -68987.589 | 0.031 | -68987.557 | -68994.798 | 0.025 | -68994.773 | 7.209 | 0.007 | 7.216 | 0.000 | 68994.798 |