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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 | -15.4714698 | -15.8931045 | 0.4216347 | 0.0000000 | 15.8931045 | ||||||
cm-1 | 1828.7 | 2723.8 | -895.1 | ||||||||
eV | -421.000 | 0.227 | -420.773 | -432.473 | 0.338 | -432.136 | 11.473 | -0.111 | 11.362 | 0.000 | 432.473 |