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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 | -15.4776700 | -15.8940455 | 0.4163755 | 0.0000000 | 15.8940455 | ||||||
cm-1 | 1631.0 | 2878.8 | -1247.8 | ||||||||
eV | -421.169 | 0.202 | -420.967 | -432.499 | 0.357 | -432.142 | 11.330 | -0.155 | 11.175 | 0.000 | 432.499 |