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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 | -957.6003189 | -957.8997879 | 0.2994690 | 0.0000000 | 957.8997879 | ||||||
cm-1 | 3689.9 | 3343.8 | 346.1 | ||||||||
eV | -26057.630 | 0.457 | -26057.172 | -26065.779 | 0.415 | -26065.364 | 8.149 | 0.043 | 8.192 | 0.000 | 26065.779 |