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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 | -0.5981508 | -1.1754824 | 0.5773315 | 0.0000000 | 1.1754824 | ||||||
cm-1 | 870.5 | 2141.9 | -1271.4 | ||||||||
eV | -16.277 | 0.108 | -16.169 | -31.987 | 0.266 | -31.721 | 15.710 | -0.158 | 15.552 | 0.000 | 31.987 |