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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 | -94.2220413 | -94.5726530 | 0.3506117 | 0.0000000 | 94.5726530 | ||||||
cm-1 | 8157.7 | 8882.1 | -724.4 | ||||||||
eV | -2563.912 | 1.011 | -2562.901 | -2573.453 | 1.101 | -2572.352 | 9.541 | -0.090 | 9.451 | 0.000 | 2573.453 |