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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 | -856.9016250 | -857.2418781 | 0.3402532 | 0.0000000 | 857.2418781 | ||||||
cm-1 | 333.2 | 261.2 | 72.0 | ||||||||
eV | -23317.479 | 0.041 | -23317.438 | -23326.738 | 0.032 | -23326.705 | 9.259 | 0.009 | 9.268 | 0.000 | 23326.738 |