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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 | -5142.6861825 | -5143.0900530 | 0.4038705 | 0.0000000 | 5143.0900530 | ||||||
cm-1 | 146.4 | 139.7 | 6.7 | ||||||||
eV | -139939.608 | 0.018 | -139939.590 | -139950.598 | 0.017 | -139950.580 | 10.990 | 0.001 | 10.991 | 0.000 | 139950.598 |