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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 | -2237.8680794 | -2238.2146369 | 0.3465575 | 0.0000000 | 2238.2146369 | ||||||
cm-1 | 2623.2 | 2586.5 | 36.7 | ||||||||
eV | -60895.487 | 0.325 | -60895.162 | -60904.918 | 0.321 | -60904.597 | 9.430 | 0.005 | 9.435 | 0.000 | 60904.918 |