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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 | -243.3165298 | -243.6863351 | 0.3698053 | 0.0000000 | 243.6863351 | ||||||
cm-1 | 2712.7 | 3766.3 | -1053.5 | ||||||||
eV | -6620.979 | 0.336 | -6620.643 | -6631.042 | 0.467 | -6630.575 | 10.063 | -0.131 | 9.932 | 0.000 | 6631.042 |