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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 | -957.4928620 | -957.7870198 | 0.2941578 | 0.0000000 | 957.7870198 | ||||||
cm-1 | 4029.1 | 3631.2 | 397.9 | ||||||||
eV | -26054.706 | 0.500 | -26054.206 | -26062.710 | 0.450 | -26062.260 | 8.004 | 0.049 | 8.054 | 0.000 | 26062.710 |