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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 | -958.7986050 | -959.0976417 | 0.2990367 | 0.0000000 | 959.0976417 | ||||||
cm-1 | 3755.5 | 3360.6 | 394.9 | ||||||||
eV | -26090.237 | 0.466 | -26089.771 | -26098.374 | 0.417 | -26097.957 | 8.137 | 0.049 | 8.186 | 0.000 | 26098.374 |