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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 | -5145.6548832 | -5146.0341753 | 0.3792921 | 0.0000000 | 5146.0341753 | ||||||
cm-1 | 171.5 | 152.2 | 19.3 | ||||||||
eV | -140020.390 | 0.021 | -140020.369 | -140030.711 | 0.019 | -140030.692 | 10.321 | 0.002 | 10.323 | 0.000 | 140030.711 |