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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 | -130.1430166 | -130.5089442 | 0.3659276 | 0.0000000 | 130.5089442 | ||||||
cm-1 | 2967.0 | 3007.5 | -40.5 | ||||||||
eV | -3541.372 | 0.368 | -3541.004 | -3551.329 | 0.373 | -3550.956 | 9.957 | -0.005 | 9.952 | 0.000 | 3551.329 |