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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 | -5145.0127374 | -5145.3990670 | 0.3863296 | 0.0000000 | 5145.3990670 | ||||||
cm-1 | 182.8 | 160.2 | 22.6 | ||||||||
eV | -140002.917 | 0.023 | -140002.894 | -140013.429 | 0.020 | -140013.409 | 10.513 | 0.003 | 10.515 | 0.000 | 140013.429 |