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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 | -881.8149089 | -882.0471533 | 0.2322443 | 0.0000000 | 882.0471533 | ||||||
cm-1 | 2537.1 | 2460.6 | 76.6 | ||||||||
eV | -23995.404 | 0.315 | -23995.089 | -24001.724 | 0.305 | -24001.419 | 6.320 | 0.009 | 6.329 | 0.000 | 24001.724 |