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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 | -5142.7575829 | -5143.1659415 | 0.4083586 | 0.0000000 | 5143.1659415 | ||||||
cm-1 | 160.7 | 149.5 | 11.3 | ||||||||
eV | -139941.551 | 0.020 | -139941.531 | -139952.663 | 0.019 | -139952.644 | 11.112 | 0.001 | 11.113 | 0.000 | 139952.663 |