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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 | -204.7042058 | -205.0608838 | 0.3566781 | 0.0000000 | 205.0608838 | ||||||
cm-1 | 2657.4 | 2006.2 | 651.2 | ||||||||
eV | -5570.285 | 0.329 | -5569.955 | -5579.990 | 0.249 | -5579.742 | 9.706 | 0.081 | 9.786 | 0.000 | 5579.990 |