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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 | -129.9690042 | -130.3406479 | 0.3716437 | 0.0000000 | 130.3406479 | ||||||
cm-1 | 3015.1 | 3057.5 | -42.4 | ||||||||
eV | -3536.636 | 0.374 | -3536.263 | -3546.749 | 0.379 | -3546.370 | 10.113 | -0.005 | 10.108 | 0.000 | 3546.749 |