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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 | -256.5264710 | -257.2399662 | 0.7134952 | 0.0000000 | 257.2399662 | ||||||
cm-1 | 296.8 | 46.5 | 250.3 | ||||||||
eV | -6980.440 | 0.037 | -6980.403 | -6999.855 | 0.006 | -6999.850 | 19.415 | 0.031 | 19.446 | 0.000 | 6999.855 |