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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 | -5142.3490856 | -5142.7349227 | 0.3858370 | 0.0000000 | 5142.7349227 | ||||||
cm-1 | 186.8 | 165.7 | 21.1 | ||||||||
eV | -139930.435 | 0.023 | -139930.412 | -139940.934 | 0.021 | -139940.914 | 10.499 | 0.003 | 10.502 | 0.000 | 139940.934 |