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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 | -94.2784206 | -94.6398941 | 0.3614735 | 0.0000000 | 94.6398941 | ||||||
cm-1 | 7643.5 | 8431.9 | -788.4 | ||||||||
eV | -2565.446 | 0.948 | -2564.499 | -2575.282 | 1.045 | -2574.237 | 9.836 | -0.098 | 9.738 | 0.000 | 2575.282 |