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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 | -93.0566437 | -93.3679071 | 0.3112634 | 0.0000000 | 93.3679071 | ||||||
cm-1 | 7265.6 | 8174.7 | -909.1 | ||||||||
eV | -2532.200 | 0.901 | -2531.299 | -2540.670 | 1.014 | -2539.656 | 8.470 | -0.113 | 8.357 | 0.000 | 2540.670 |