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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 | -68.1744948 | -68.5052205 | 0.3307256 | 0.0000000 | 68.5052205 | ||||||
cm-1 | 3844.5 | 3460.3 | 384.2 | ||||||||
eV | -1855.122 | 0.477 | -1854.646 | -1864.122 | 0.429 | -1863.693 | 9.000 | 0.048 | 9.047 | 0.000 | 1864.122 |