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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 | -958.7386960 | -959.0474130 | 0.3087170 | 0.0000000 | 959.0474130 | ||||||
cm-1 | 3918.3 | 3503.1 | 415.2 | ||||||||
eV | -26088.607 | 0.486 | -26088.121 | -26097.007 | 0.434 | -26096.573 | 8.401 | 0.051 | 8.452 | 0.000 | 26097.007 |