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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 | -92.6945339 | -93.1745890 | 0.4800550 | 0.0000000 | 93.1745890 | ||||||
cm-1 | 3312.5 | 3363.9 | -51.4 | ||||||||
eV | -2522.347 | 0.411 | -2521.936 | -2535.410 | 0.417 | -2534.992 | 13.063 | -0.006 | 13.057 | 0.000 | 2535.410 |