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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 | -5145.0137446 | -5145.4001455 | 0.3864009 | 0.0000000 | 5145.4001455 | ||||||
cm-1 | 175.3 | 158.0 | 17.3 | ||||||||
eV | -140002.944 | 0.022 | -140002.922 | -140013.458 | 0.020 | -140013.439 | 10.515 | 0.002 | 10.517 | 0.000 | 140013.458 |