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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 | -5143.0034664 | -5143.3928985 | 0.3894322 | 0.0000000 | 5143.3928985 | ||||||
cm-1 | 183.6 | 161.2 | 22.4 | ||||||||
eV | -139948.242 | 0.023 | -139948.219 | -139958.839 | 0.020 | -139958.819 | 10.597 | 0.003 | 10.600 | 0.000 | 139958.839 |