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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 | -75.4988171 | -75.9065396 | 0.4077225 | 0.0000000 | 75.9065396 | ||||||
cm-1 | 630.4 | 913.2 | -282.8 | ||||||||
eV | -2054.427 | 0.078 | -2054.349 | -2065.522 | 0.113 | -2065.409 | 11.095 | -0.035 | 11.060 | 0.000 | 2065.522 |