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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 | -212.7039910 | -213.0477380 | 0.3437470 | 0.0000000 | 213.0477380 | ||||||
cm-1 | 2490.2 | 1821.7 | 668.6 | ||||||||
eV | -5787.970 | 0.309 | -5787.661 | -5797.324 | 0.226 | -5797.098 | 9.354 | 0.083 | 9.437 | 0.000 | 5797.324 |