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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 | -588.0800677 | -588.4097297 | 0.3296620 | 0.0000000 | 588.4097297 | ||||||
cm-1 | 2001.3 | 1781.2 | 220.1 | ||||||||
eV | -16002.472 | 0.248 | -16002.224 | -16011.443 | 0.221 | -16011.222 | 8.971 | 0.027 | 8.998 | 0.000 | 16011.443 |