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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 | -243.6449660 | -244.0315920 | 0.3866260 | 0.0000000 | 244.0315920 | ||||||
cm-1 | 2756.0 | 4054.2 | -1298.3 | ||||||||
eV | -6629.917 | 0.342 | -6629.575 | -6640.437 | 0.503 | -6639.935 | 10.521 | -0.161 | 10.360 | 0.000 | 6640.437 |