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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 | -958.8233927 | -959.1276486 | 0.3042559 | 0.0000000 | 959.1276486 | ||||||
cm-1 | 3687.1 | 3295.1 | 392.0 | ||||||||
eV | -26090.911 | 0.457 | -26090.454 | -26099.191 | 0.409 | -26098.782 | 8.279 | 0.049 | 8.328 | 0.000 | 26099.191 |