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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 | -189.0837813 | -189.4372592 | 0.3534779 | 0.0000000 | 189.4372592 | ||||||
cm-1 | 6602.9 | 6625.3 | -22.3 | ||||||||
eV | -5145.231 | 0.819 | -5144.413 | -5154.850 | 0.821 | -5154.029 | 9.619 | -0.003 | 9.616 | 0.000 | 5154.850 |