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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 | -598.3725067 | -598.6812750 | 0.3087683 | 0.0000000 | 598.6812750 | ||||||
cm-1 | 4082.9 | 3703.1 | 379.9 | ||||||||
eV | -16282.544 | 0.506 | -16282.038 | -16290.946 | 0.459 | -16290.487 | 8.402 | 0.047 | 8.449 | 0.000 | 16290.946 |