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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 | -508.6328987 | -509.1074849 | 0.4745862 | 0.0000000 | 509.1074849 | ||||||
cm-1 | 2619.5 | 2202.5 | 416.9 | ||||||||
eV | -13840.605 | 0.325 | -13840.280 | -13853.519 | 0.273 | -13853.246 | 12.914 | 0.052 | 12.966 | 0.000 | 13853.519 |