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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 | -5119.8049907 | -5120.1788990 | 0.3739083 | 0.0000000 | 5120.1788990 | ||||||
cm-1 | 140.3 | 131.4 | 9.0 | ||||||||
eV | -139316.979 | 0.017 | -139316.961 | -139327.153 | 0.016 | -139327.137 | 10.175 | 0.001 | 10.176 | 0.000 | 139327.153 |