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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 | -129.9678955 | -130.3400693 | 0.3721738 | 0.0000000 | 130.3400693 | ||||||
cm-1 | 2934.1 | 2954.3 | -20.2 | ||||||||
eV | -3536.606 | 0.364 | -3536.243 | -3546.734 | 0.366 | -3546.367 | 10.127 | -0.003 | 10.125 | 0.000 | 3546.734 |