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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 | -15.4111337 | -15.8358252 | 0.4246915 | 0.0000000 | 15.8358252 | ||||||
cm-1 | 1706.4 | 2868.9 | -1162.5 | ||||||||
eV | -419.358 | 0.212 | -419.147 | -430.915 | 0.356 | -430.559 | 11.556 | -0.144 | 11.412 | 0.000 | 430.915 |