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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 | -93.6815643 | -93.9814539 | 0.2998895 | 0.0000000 | 93.9814539 | ||||||
cm-1 | 7843.4 | 8564.8 | -721.5 | ||||||||
eV | -2549.205 | 0.972 | -2548.233 | -2557.365 | 1.062 | -2556.304 | 8.160 | -0.089 | 8.071 | 0.000 | 2557.365 |