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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 | -169.9622043 | -170.3452809 | 0.3830766 | -169.9566417 | 0.3886392 | ||||||
cm-1 | 10395.9 | 10649.7 | -253.7 | ||||||||
eV | -4624.907 | 1.289 | -4623.618 | -4635.331 | 1.320 | -4634.010 | 10.424 | -0.031 | 10.393 | -4624.755 | 10.575 |