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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 | -169.4770054 | -169.8233729 | 0.3463675 | 0.0000000 | 169.8233729 | ||||||
cm-1 | 10291.0 | 10853.6 | -562.6 | ||||||||
eV | -4611.704 | 1.276 | -4610.428 | -4621.129 | 1.346 | -4619.783 | 9.425 | -0.070 | 9.355 | 0.000 | 4621.129 |