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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 | -438.5739133 | -438.9216959 | 0.3477826 | 0.0000000 | 438.9216959 | ||||||
cm-1 | 502.9 | 424.7 | 78.1 | ||||||||
eV | -11934.203 | 0.062 | -11934.141 | -11943.667 | 0.053 | -11943.614 | 9.464 | 0.010 | 9.473 | 0.000 | 11943.667 |