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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 | -890.4733697 | -890.7983662 | 0.3249964 | 0.0000000 | 890.7983662 | ||||||
cm-1 | 3851.7 | 3530.8 | 320.9 | ||||||||
eV | -24231.013 | 0.478 | -24230.535 | -24239.856 | 0.438 | -24239.419 | 8.844 | 0.040 | 8.883 | 0.000 | 24239.856 |