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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 | -5119.8000287 | -5120.1751551 | 0.3751264 | 0.0000000 | 5120.1751551 | ||||||
cm-1 | 137.6 | 129.3 | 8.3 | ||||||||
eV | -139316.844 | 0.017 | -139316.827 | -139327.052 | 0.016 | -139327.036 | 10.208 | 0.001 | 10.209 | 0.000 | 139327.052 |