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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 | -853.7358781 | -854.0846336 | 0.3487555 | 0.0000000 | 854.0846336 | ||||||
cm-1 | 339.1 | 274.7 | 64.4 | ||||||||
eV | -23231.335 | 0.042 | -23231.293 | -23240.825 | 0.034 | -23240.791 | 9.490 | 0.008 | 9.498 | 0.000 | 23240.825 |