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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 | -138.3902904 | -138.7025367 | 0.3122462 | 0.0000000 | 138.7025367 | ||||||
cm-1 | 5755.2 | 5325.8 | 429.4 | ||||||||
eV | -3765.791 | 0.714 | -3765.078 | -3774.288 | 0.660 | -3773.628 | 8.497 | 0.053 | 8.550 | 0.000 | 3774.288 |