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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 | -299.4915599 | -299.7824641 | 0.2909042 | 0.0000000 | 299.7824641 | ||||||
cm-1 | 391.2 | 341.4 | 49.8 | ||||||||
eV | -8149.580 | 0.049 | -8149.531 | -8157.496 | 0.042 | -8157.453 | 7.916 | 0.006 | 7.922 | 0.000 | 8157.496 |