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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 | -243.2990956 | -243.5632965 | 0.2642009 | 0.0000000 | 243.5632965 | ||||||
cm-1 | 2554.1 | 2161.6 | 392.6 | ||||||||
eV | -6620.505 | 0.317 | -6620.188 | -6627.694 | 0.268 | -6627.426 | 7.189 | 0.049 | 7.238 | 0.000 | 6627.694 |