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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 | -14.9527675 | -15.2620533 | 0.3092858 | 0.0000000 | 15.2620533 | ||||||
cm-1 | 1082.5 | 980.1 | 102.3 | ||||||||
eV | -406.885 | 0.134 | -406.751 | -415.302 | 0.122 | -415.180 | 8.416 | 0.013 | 8.429 | 0.000 | 415.302 |