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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 | -2391.1805894 | -2391.5389887 | 0.3583993 | 0.0000000 | 2391.5389887 | ||||||
cm-1 | 2592.1 | 2652.6 | -60.5 | ||||||||
eV | -65067.333 | 0.321 | -65067.012 | -65077.085 | 0.329 | -65076.757 | 9.753 | -0.008 | 9.745 | 0.000 | 65077.085 |