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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 | -324.0400549 | -324.5992526 | 0.5591977 | 0.0000000 | 324.5992526 | ||||||
cm-1 | 2173.0 | 2607.5 | -434.5 | ||||||||
eV | -8817.578 | 0.269 | -8817.309 | -8832.795 | 0.323 | -8832.472 | 15.217 | -0.054 | 15.163 | 0.000 | 8832.795 |