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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 | -11.8790543 | -12.2776576 | 0.3986033 | 0.0000000 | 12.2776576 | ||||||
cm-1 | 5445.2 | 5558.6 | -113.4 | ||||||||
eV | -323.246 | 0.675 | -322.570 | -334.092 | 0.689 | -333.403 | 10.847 | -0.014 | 10.832 | 0.000 | 334.092 |