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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 | -111.2835597 | -111.5603569 | 0.2767972 | 0.0000000 | 111.5603569 | ||||||
cm-1 | 11197.4 | 11358.0 | -160.6 | ||||||||
eV | -3028.180 | 1.388 | -3026.791 | -3035.712 | 1.408 | -3034.303 | 7.532 | -0.020 | 7.512 | 0.000 | 3035.712 |