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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 | -957.6817734 | -957.9800881 | 0.2983147 | 0.0000000 | 957.9800881 | ||||||
cm-1 | 3717.4 | 3382.9 | 334.5 | ||||||||
eV | -26059.846 | 0.461 | -26059.385 | -26067.964 | 0.419 | -26067.544 | 8.118 | 0.041 | 8.159 | 0.000 | 26067.964 |