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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 | -138.5439712 | -138.8696630 | 0.3256918 | 0.0000000 | 138.8696630 | ||||||
cm-1 | 5740.6 | 5252.7 | 487.9 | ||||||||
eV | -3769.973 | 0.712 | -3769.261 | -3778.836 | 0.651 | -3778.184 | 8.863 | 0.060 | 8.923 | 0.000 | 3778.836 |