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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 | -129.8049566 | -130.1604478 | 0.3554913 | 0.0000000 | 130.1604478 | ||||||
cm-1 | 2876.2 | 2926.0 | -49.9 | ||||||||
eV | -3532.172 | 0.357 | -3531.816 | -3541.846 | 0.363 | -3541.483 | 9.673 | -0.006 | 9.667 | 0.000 | 3541.846 |