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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 | -5126.2816341 | -5126.6487080 | 0.3670739 | 0.0000000 | 5126.6487080 | ||||||
cm-1 | 181.8 | 162.6 | 19.2 | ||||||||
eV | -139493.217 | 0.023 | -139493.195 | -139503.206 | 0.020 | -139503.186 | 9.989 | 0.002 | 9.991 | 0.000 | 139503.206 |