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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 | -5144.6554896 | -5145.0366685 | 0.3811789 | 0.0000000 | 5145.0366685 | ||||||
cm-1 | 162.4 | 143.0 | 19.4 | ||||||||
eV | -139993.195 | 0.020 | -139993.175 | -140003.568 | 0.018 | -140003.550 | 10.372 | 0.002 | 10.375 | 0.000 | 140003.568 |