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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 | -5139.3896386 | -5139.7646595 | 0.3750209 | 0.0000000 | 5139.7646595 | ||||||
cm-1 | 192.7 | 163.4 | 29.3 | ||||||||
eV | -139849.904 | 0.024 | -139849.880 | -139860.109 | 0.020 | -139860.089 | 10.205 | 0.004 | 10.208 | 0.000 | 139860.109 |