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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 | -183.7985968 | -184.2994807 | 0.5008839 | 0.0000000 | 184.2994807 | ||||||
cm-1 | 2454.0 | 2178.0 | 275.9 | ||||||||
eV | -5001.414 | 0.304 | -5001.110 | -5015.044 | 0.270 | -5014.774 | 13.630 | 0.034 | 13.664 | 0.000 | 5015.044 |