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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 | -92.0051344 | -92.5233013 | 0.5181669 | 0.0000000 | 92.5233013 | ||||||
cm-1 | 1011.9 | 1258.1 | -246.2 | ||||||||
eV | -2503.587 | 0.125 | -2503.462 | -2517.687 | 0.156 | -2517.531 | 14.100 | -0.031 | 14.070 | 0.000 | 2517.687 |