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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 | -94.2371386 | -94.5887361 | 0.3515975 | 0.0000000 | 94.5887361 | ||||||
cm-1 | 7652.3 | 8426.3 | -774.0 | ||||||||
eV | -2564.323 | 0.949 | -2563.374 | -2573.890 | 1.045 | -2572.846 | 9.567 | -0.096 | 9.471 | 0.000 | 2573.890 |