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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 | -2860.4419234 | -2860.7149238 | 0.2730004 | 0.0000000 | 2860.7149238 | ||||||
cm-1 | 259.2 | 205.4 | 53.8 | ||||||||
eV | -77836.583 | 0.032 | -77836.551 | -77844.012 | 0.025 | -77843.986 | 7.429 | 0.007 | 7.435 | 0.000 | 77844.012 |