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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 | -5144.6981959 | -5145.0845336 | 0.3863377 | 0.0000000 | 5145.0845336 | ||||||
cm-1 | 162.8 | 143.0 | 19.8 | ||||||||
eV | -139994.357 | 0.020 | -139994.337 | -140004.870 | 0.018 | -140004.853 | 10.513 | 0.002 | 10.515 | 0.000 | 140004.870 |