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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 | -896.9018247 | -897.2367596 | 0.3349349 | 0.0000000 | 897.2367596 | ||||||
cm-1 | 3871.2 | 3307.9 | 563.4 | ||||||||
eV | -24405.940 | 0.480 | -24405.460 | -24415.054 | 0.410 | -24414.644 | 9.114 | 0.070 | 9.184 | 0.000 | 24415.054 |