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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 | -896.4466628 | -896.8977013 | 0.4510386 | 0.0000000 | 896.8977013 | ||||||
cm-1 | 2828.4 | 2398.6 | 429.8 | ||||||||
eV | -24393.554 | 0.351 | -24393.204 | -24405.828 | 0.297 | -24405.530 | 12.273 | 0.053 | 12.327 | 0.000 | 24405.828 |