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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 | -15.4556267 | -15.8736817 | 0.4180550 | 0.0000000 | 15.8736817 | ||||||
cm-1 | 1843.0 | 2759.0 | -915.9 | ||||||||
eV | -420.569 | 0.229 | -420.340 | -431.945 | 0.342 | -431.603 | 11.376 | -0.114 | 11.262 | 0.000 | 431.945 |