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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 | -5119.8038521 | -5120.1714552 | 0.3676032 | 0.0000000 | 5120.1714552 | ||||||
cm-1 | 129.1 | 138.3 | -9.2 | ||||||||
eV | -139316.948 | 0.016 | -139316.932 | -139326.951 | 0.017 | -139326.934 | 10.003 | -0.001 | 10.002 | 0.000 | 139326.951 |