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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 | -130.0189222 | -130.3863775 | 0.3674553 | 0.0000000 | 130.3863775 | ||||||
cm-1 | 3021.5 | 3101.7 | -80.3 | ||||||||
eV | -3537.995 | 0.375 | -3537.620 | -3547.994 | 0.385 | -3547.609 | 9.999 | -0.010 | 9.989 | 0.000 | 3547.994 |