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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 | -153.3832386 | -153.7579524 | 0.3747138 | 0.0000000 | 153.7579524 | ||||||
cm-1 | 11590.5 | 12018.3 | -427.8 | ||||||||
eV | -4173.770 | 1.437 | -4172.333 | -4183.967 | 1.490 | -4182.477 | 10.196 | -0.053 | 10.143 | 0.000 | 4183.967 |