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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 | -540.6510068 | -540.9875851 | 0.3365783 | 0.0000000 | 540.9875851 | ||||||
cm-1 | 1140.0 | 980.1 | 160.0 | ||||||||
eV | -14711.862 | 0.141 | -14711.721 | -14721.021 | 0.122 | -14720.899 | 9.159 | 0.020 | 9.179 | 0.000 | 14721.021 |