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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 | -6255.4505345 | -6255.7101920 | 0.2596575 | 0.0000000 | 6255.7101920 | ||||||
cm-1 | 3932.9 | 4254.8 | -321.8 | ||||||||
eV | -170219.466 | 0.488 | -170218.978 | -170226.531 | 0.528 | -170226.004 | 7.066 | -0.040 | 7.026 | 0.000 | 170226.531 |