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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 | -5145.2882317 | -5145.6789389 | 0.3907072 | 0.0000000 | 5145.6789389 | ||||||
cm-1 | 186.1 | 168.8 | 17.3 | ||||||||
eV | -140010.413 | 0.023 | -140010.390 | -140021.045 | 0.021 | -140021.024 | 10.632 | 0.002 | 10.634 | 0.000 | 140021.045 |