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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 | -795.1752739 | -795.5207783 | 0.3455043 | 0.0000000 | 795.5207783 | ||||||
cm-1 | 3875.3 | 3827.3 | 48.0 | ||||||||
eV | -21637.820 | 0.480 | -21637.339 | -21647.221 | 0.475 | -21646.747 | 9.402 | 0.006 | 9.408 | 0.000 | 21647.221 |