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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 | -404.9714571 | -405.2546290 | 0.2831719 | 0.0000000 | 405.2546290 | ||||||
cm-1 | 175.5 | 291.6 | -116.1 | ||||||||
eV | -11019.834 | 0.022 | -11019.812 | -11027.539 | 0.036 | -11027.503 | 7.705 | -0.014 | 7.691 | 0.000 | 11027.539 |