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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 | -958.7401491 | -959.0491286 | 0.3089795 | 0.0000000 | 959.0491286 | ||||||
cm-1 | 3732.6 | 3336.4 | 396.2 | ||||||||
eV | -26088.646 | 0.463 | -26088.183 | -26097.054 | 0.414 | -26096.640 | 8.408 | 0.049 | 8.457 | 0.000 | 26097.054 |