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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 | -353.6247948 | -354.0786256 | 0.4538308 | 0.0000000 | 354.0786256 | ||||||
cm-1 | 2574.1 | 2248.1 | 326.0 | ||||||||
eV | -9622.620 | 0.319 | -9622.301 | -9634.969 | 0.279 | -9634.691 | 12.349 | 0.040 | 12.390 | 0.000 | 9634.969 |