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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 | -5145.0151373 | -5145.4013776 | 0.3862403 | 0.0000000 | 5145.4013776 | ||||||
cm-1 | 180.9 | 161.8 | 19.1 | ||||||||
eV | -140002.982 | 0.022 | -140002.959 | -140013.492 | 0.020 | -140013.472 | 10.510 | 0.002 | 10.513 | 0.000 | 140013.492 |