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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 | -297.9337717 | -298.2216368 | 0.2878651 | 0.0000000 | 298.2216368 | ||||||
cm-1 | 391.3 | 357.5 | 33.8 | ||||||||
eV | -8107.190 | 0.049 | -8107.142 | -8115.023 | 0.044 | -8114.979 | 7.833 | 0.004 | 7.837 | 0.000 | 8115.023 |