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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 | -5120.4507088 | -5120.8232398 | 0.3725310 | 0.0000000 | 5120.8232398 | ||||||
cm-1 | 190.5 | 172.6 | 17.9 | ||||||||
eV | -139334.550 | 0.024 | -139334.526 | -139344.687 | 0.021 | -139344.665 | 10.137 | 0.002 | 10.139 | 0.000 | 139344.687 |