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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 | -94.0374144 | -94.3984540 | 0.3610396 | 0.0000000 | 94.3984540 | ||||||
cm-1 | 7787.6 | 8404.2 | -616.6 | ||||||||
eV | -2558.888 | 0.966 | -2557.923 | -2568.713 | 1.042 | -2567.671 | 9.824 | -0.076 | 9.748 | 0.000 | 2568.713 |