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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 | -93.1488238 | -93.3866298 | 0.2378060 | 0.0000000 | 93.3866298 | ||||||
cm-1 | 5977.6 | 5441.9 | 535.7 | ||||||||
eV | -2534.708 | 0.741 | -2533.967 | -2541.179 | 0.675 | -2540.505 | 6.471 | 0.066 | 6.537 | 0.000 | 2541.179 |