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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 | -129.0408006 | -129.4836448 | 0.4428443 | 0.0000000 | 129.4836448 | ||||||
cm-1 | 2531.0 | 3551.1 | -1020.1 | ||||||||
eV | -3511.379 | 0.314 | -3511.065 | -3523.429 | 0.440 | -3522.989 | 12.050 | -0.126 | 11.924 | 0.000 | 3523.429 |