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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 | -587.0642088 | -587.3999609 | 0.3357520 | 0.0000000 | 587.3999609 | ||||||
cm-1 | 2025.7 | 1784.5 | 241.2 | ||||||||
eV | -15974.830 | 0.251 | -15974.578 | -15983.966 | 0.221 | -15983.745 | 9.136 | 0.030 | 9.166 | 0.000 | 15983.966 |