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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 | -1417.6918809 | -1417.9790841 | 0.2872032 | 0.0000000 | 1417.9790841 | ||||||
cm-1 | 1836.5 | 1507.7 | 328.8 | ||||||||
eV | -38577.358 | 0.228 | -38577.130 | -38585.173 | 0.187 | -38584.986 | 7.815 | 0.041 | 7.856 | 0.000 | 38585.173 |