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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 | -93.9648485 | -94.3230775 | 0.3582290 | 0.0000000 | 94.3230775 | ||||||
cm-1 | 7881.6 | 8412.2 | -530.6 | ||||||||
eV | -2556.914 | 0.977 | -2555.936 | -2566.661 | 1.043 | -2565.618 | 9.748 | -0.066 | 9.682 | 0.000 | 2566.661 |