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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 | -957.5954178 | -957.8958922 | 0.3004744 | 0.0000000 | 957.8958922 | ||||||
cm-1 | 3717.5 | 3368.0 | 349.5 | ||||||||
eV | -26057.496 | 0.461 | -26057.036 | -26065.673 | 0.418 | -26065.255 | 8.176 | 0.043 | 8.220 | 0.000 | 26065.673 |