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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 | -5145.3078726 | -5145.6982871 | 0.3904145 | 0.0000000 | 5145.6982871 | ||||||
cm-1 | 189.7 | 167.4 | 22.3 | ||||||||
eV | -140010.948 | 0.024 | -140010.924 | -140021.571 | 0.021 | -140021.551 | 10.624 | 0.003 | 10.626 | 0.000 | 140021.571 |