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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 | -15.4497701 | -15.8683665 | 0.4185964 | 0.0000000 | 15.8683665 | ||||||
cm-1 | 1793.1 | 2739.5 | -946.4 | ||||||||
eV | -420.410 | 0.222 | -420.187 | -431.800 | 0.340 | -431.461 | 11.391 | -0.117 | 11.273 | 0.000 | 431.800 |