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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 | -1054.5896644 | -1055.1063816 | 0.5167172 | 0.0000000 | 1055.1063816 | ||||||
cm-1 | 94.6 | 4.6 | 90.0 | ||||||||
eV | -28696.844 | 0.012 | -28696.832 | -28710.905 | 0.001 | -28710.904 | 14.061 | 0.011 | 14.072 | 0.000 | 28710.905 |