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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 | -15.4640172 | -15.8895498 | 0.4255326 | 0.0000000 | 15.8895498 | ||||||
cm-1 | 1863.6 | 2915.1 | -1051.5 | ||||||||
eV | -420.797 | 0.231 | -420.566 | -432.377 | 0.361 | -432.015 | 11.579 | -0.130 | 11.449 | 0.000 | 432.377 |