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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 | -197.3874254 | -197.9017666 | 0.5143411 | 0.0000000 | 197.9017666 | ||||||
cm-1 | 138.6 | 509.2 | -370.6 | ||||||||
eV | -5371.185 | 0.017 | -5371.168 | -5385.181 | 0.063 | -5385.118 | 13.996 | -0.046 | 13.950 | 0.000 | 5385.181 |