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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 | -299.7078335 | -300.0056792 | 0.2978458 | 0.0000000 | 300.0056792 | ||||||
cm-1 | 386.7 | 343.0 | 43.8 | ||||||||
eV | -8155.465 | 0.048 | -8155.417 | -8163.570 | 0.043 | -8163.527 | 8.105 | 0.005 | 8.110 | 0.000 | 8163.570 |