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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 | -7.7409979 | -8.0231988 | 0.2822009 | 0.0000000 | 8.0231988 | ||||||
cm-1 | 206.4 | 667.1 | -460.7 | ||||||||
eV | -210.643 | 0.026 | -210.618 | -218.322 | 0.083 | -218.240 | 7.679 | -0.057 | 7.622 | 0.000 | 218.322 |