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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 | -299.6312667 | -299.9060969 | 0.2748302 | 0.0000000 | 299.9060969 | ||||||
cm-1 | 361.6 | 296.0 | 65.6 | ||||||||
eV | -8153.381 | 0.045 | -8153.337 | -8160.860 | 0.037 | -8160.823 | 7.479 | 0.008 | 7.487 | 0.000 | 8160.860 |