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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 | -242.4993866 | -242.7768812 | 0.2774946 | 0.0000000 | 242.7768812 | ||||||
cm-1 | 2540.1 | 2124.4 | 415.7 | ||||||||
eV | -6598.744 | 0.315 | -6598.429 | -6606.295 | 0.263 | -6606.032 | 7.551 | 0.052 | 7.603 | 0.000 | 6606.295 |