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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 | -5139.6865732 | -5140.0663033 | 0.3797301 | 0.0000000 | 5140.0663033 | ||||||
cm-1 | 172.9 | 157.7 | 15.2 | ||||||||
eV | -139857.984 | 0.021 | -139857.963 | -139868.317 | 0.020 | -139868.298 | 10.333 | 0.002 | 10.335 | 0.000 | 139868.317 |