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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 | -235.9567327 | -236.2712862 | 0.3145535 | 0.0000000 | 236.2712862 | ||||||
cm-1 | 4406.7 | 4037.4 | 369.3 | ||||||||
eV | -6420.709 | 0.546 | -6420.163 | -6429.269 | 0.501 | -6428.768 | 8.559 | 0.046 | 8.605 | 0.000 | 6429.269 |