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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 | -2864.6356751 | -2864.9044723 | 0.2687972 | 0.0000000 | 2864.9044723 | ||||||
cm-1 | 243.1 | 188.1 | 55.0 | ||||||||
eV | -77950.701 | 0.030 | -77950.671 | -77958.015 | 0.023 | -77957.992 | 7.314 | 0.007 | 7.321 | 0.000 | 77958.015 |