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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 | -299.1509056 | -299.4318064 | 0.2809008 | 0.0000000 | 299.4318064 | ||||||
cm-1 | 396.9 | 347.9 | 49.0 | ||||||||
eV | -8140.310 | 0.049 | -8140.261 | -8147.954 | 0.043 | -8147.911 | 7.644 | 0.006 | 7.650 | 0.000 | 8147.954 |