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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 | -93.9878060 | -94.3492858 | 0.3614798 | 0.0000000 | 94.3492858 | ||||||
cm-1 | 7875.2 | 8398.0 | -522.8 | ||||||||
eV | -2557.538 | 0.976 | -2556.562 | -2567.375 | 1.041 | -2566.333 | 9.836 | -0.065 | 9.772 | 0.000 | 2567.375 |