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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 | -170.2679588 | -170.6527730 | 0.3848142 | 0.0000000 | 170.6527730 | ||||||
cm-1 | 10321.9 | 10698.8 | -376.9 | ||||||||
eV | -4633.227 | 1.280 | -4631.947 | -4643.698 | 1.326 | -4642.372 | 10.471 | -0.047 | 10.425 | 0.000 | 4643.698 |