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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 | -129.3589489 | -129.7303523 | 0.3714034 | 0.0000000 | 129.7303523 | ||||||
cm-1 | 2644.1 | 2653.3 | -9.2 | ||||||||
eV | -3520.036 | 0.328 | -3519.708 | -3530.142 | 0.329 | -3529.813 | 10.106 | -0.001 | 10.105 | 0.000 | 3530.142 |