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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 | -170.4437626 | -170.8228772 | 0.3791146 | 0.0000000 | 170.8228772 | ||||||
cm-1 | 10354.6 | 10736.4 | -381.8 | ||||||||
eV | -4638.011 | 1.284 | -4636.727 | -4648.327 | 1.331 | -4646.996 | 10.316 | -0.047 | 10.269 | 0.000 | 4648.327 |