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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 | -957.5745847 | -957.8738713 | 0.2992866 | 0.0000000 | 957.8738713 | ||||||
cm-1 | 3724.1 | 3384.2 | 339.8 | ||||||||
eV | -26056.930 | 0.462 | -26056.468 | -26065.074 | 0.420 | -26064.654 | 8.144 | 0.042 | 8.186 | 0.000 | 26065.074 |