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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 | -15.3587007 | -15.7593718 | 0.4006711 | 0.0000000 | 15.7593718 | ||||||
cm-1 | 1568.1 | 2690.0 | -1121.8 | ||||||||
eV | -417.931 | 0.194 | -417.737 | -428.834 | 0.334 | -428.501 | 10.903 | -0.139 | 10.764 | 0.000 | 428.834 |