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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 | -5142.2203210 | -5142.6253945 | 0.4050736 | 0.0000000 | 5142.6253945 | ||||||
cm-1 | 180.4 | 160.5 | 19.9 | ||||||||
eV | -139926.931 | 0.022 | -139926.909 | -139937.954 | 0.020 | -139937.934 | 11.023 | 0.002 | 11.025 | 0.000 | 139937.954 |