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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 | -893.6227765 | -893.9891303 | 0.3663538 | 0.0000000 | 893.9891303 | ||||||
cm-1 | 3750.1 | 3192.9 | 557.3 | ||||||||
eV | -24316.712 | 0.465 | -24316.247 | -24326.681 | 0.396 | -24326.286 | 9.969 | 0.069 | 10.038 | 0.000 | 24326.681 |