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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 | -322.8201494 | -323.3305588 | 0.5104094 | -322.7267437 | 0.6038151 | ||||||
cm-1 | 2146.0 | 2655.7 | -509.7 | ||||||||
eV | -8784.383 | 0.266 | -8784.117 | -8798.272 | 0.329 | -8797.943 | 13.889 | -0.063 | 13.826 | -8781.841 | 16.431 |