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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 | -129.4725081 | -129.8212424 | 0.3487343 | 0.0000000 | 129.8212424 | ||||||
cm-1 | 2861.9 | 3030.9 | -169.0 | ||||||||
eV | -3523.126 | 0.355 | -3522.771 | -3532.616 | 0.376 | -3532.240 | 9.490 | -0.021 | 9.469 | 0.000 | 3532.616 |