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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 | -2536.9690546 | -2537.2394545 | 0.2703999 | 0.0000000 | 2537.2394545 | ||||||
cm-1 | 256.7 | 199.5 | 57.2 | ||||||||
eV | -69034.439 | 0.032 | -69034.407 | -69041.797 | 0.025 | -69041.772 | 7.358 | 0.007 | 7.365 | 0.000 | 69041.797 |