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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 | -243.2376725 | -243.5006982 | 0.2630256 | 0.0000000 | 243.5006982 | ||||||
cm-1 | 2510.3 | 2055.3 | 455.0 | ||||||||
eV | -6618.834 | 0.311 | -6618.522 | -6625.991 | 0.255 | -6625.736 | 7.157 | 0.056 | 7.214 | 0.000 | 6625.991 |