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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 | -460.3381774 | -460.8020756 | 0.4638982 | 0.0000000 | 460.8020756 | ||||||
cm-1 | 1281.1 | 1435.0 | -153.9 | ||||||||
eV | -12526.439 | 0.159 | -12526.280 | -12539.062 | 0.178 | -12538.884 | 12.623 | -0.019 | 12.604 | 0.000 | 12539.062 |