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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 | -150.2699091 | -150.6880033 | 0.4180942 | 0.0000000 | 150.6880033 | ||||||
cm-1 | 2594.1 | 2936.6 | -342.6 | ||||||||
eV | -4089.052 | 0.322 | -4088.731 | -4100.429 | 0.364 | -4100.065 | 11.377 | -0.042 | 11.334 | 0.000 | 4100.429 |