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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 | -342.1621245 | -342.5272134 | 0.3650889 | 0.0000000 | 342.5272134 | ||||||
cm-1 | 2824.3 | 2811.2 | 13.0 | ||||||||
eV | -9310.705 | 0.350 | -9310.355 | -9320.639 | 0.349 | -9320.291 | 9.935 | 0.002 | 9.936 | 0.000 | 9320.639 |