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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 | -488.9300423 | -489.3214384 | 0.3913961 | 0.0000000 | 489.3214384 | ||||||
cm-1 | 1114.4 | 973.1 | 141.3 | ||||||||
eV | -13304.463 | 0.138 | -13304.325 | -13315.113 | 0.121 | -13314.993 | 10.650 | 0.018 | 10.668 | 0.000 | 13315.113 |