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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 | -54.5888289 | -54.9273059 | 0.3384770 | 0.0000000 | 54.9273059 | ||||||
cm-1 | 1119.9 | 935.6 | 184.3 | ||||||||
eV | -1485.438 | 0.139 | -1485.299 | -1494.648 | 0.116 | -1494.532 | 9.210 | 0.023 | 9.233 | 0.000 | 1494.648 |