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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 | -958.4559643 | -958.7561284 | 0.3001641 | 0.0000000 | 958.7561284 | ||||||
cm-1 | 3870.0 | 3495.2 | 374.8 | ||||||||
eV | -26080.913 | 0.480 | -26080.433 | -26089.081 | 0.433 | -26088.648 | 8.168 | 0.046 | 8.214 | 0.000 | 26089.081 |