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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 | -99.3013209 | -99.7686185 | 0.4672976 | -99.3012804 | 0.4673381 | ||||||
cm-1 | 850.6 | 907.3 | -56.7 | ||||||||
eV | -2702.126 | 0.105 | -2702.021 | -2714.842 | 0.112 | -2714.730 | 12.716 | -0.007 | 12.709 | -2702.125 | 12.717 |