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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 | -99.7652673 | -100.3354873 | 0.5702200 | 0.0000000 | 100.3354873 | ||||||
cm-1 | 1409.1 | 1940.8 | -531.7 | ||||||||
eV | -2714.751 | 0.175 | -2714.576 | -2730.267 | 0.241 | -2730.027 | 15.516 | -0.066 | 15.451 | 0.000 | 2730.267 |