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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 | -75.8511770 | -76.2955487 | 0.4443717 | 0.0000000 | 76.2955487 | ||||||
cm-1 | 4046.4 | 4588.5 | -542.1 | ||||||||
eV | -2064.015 | 0.502 | -2063.514 | -2076.107 | 0.569 | -2075.539 | 12.092 | -0.067 | 12.025 | 0.000 | 2076.107 |