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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 | -5148.0736089 | -5148.4595855 | 0.3859766 | 0.0000000 | 5148.4595855 | ||||||
cm-1 | 175.4 | 154.0 | 21.4 | ||||||||
eV | -140086.207 | 0.022 | -140086.185 | -140096.710 | 0.019 | -140096.691 | 10.503 | 0.003 | 10.506 | 0.000 | 140096.710 |