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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 | -76.2034890 | -76.6264863 | 0.4229972 | 0.0000000 | 76.6264863 | ||||||
cm-1 | 3095.1 | 2861.9 | 233.2 | ||||||||
eV | -2073.602 | 0.384 | -2073.219 | -2085.113 | 0.355 | -2084.758 | 11.510 | 0.029 | 11.539 | 0.000 | 2085.113 |