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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 | -129.9569179 | -130.3245340 | 0.3676161 | 0.0000000 | 130.3245340 | ||||||
cm-1 | 2920.3 | 2929.3 | -9.0 | ||||||||
eV | -3536.308 | 0.362 | -3535.946 | -3546.311 | 0.363 | -3545.948 | 10.003 | -0.001 | 10.002 | 0.000 | 3546.311 |