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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 | -896.7695364 | -897.1481780 | 0.3786416 | 0.0000000 | 897.1481780 | ||||||
cm-1 | 3941.3 | 3351.4 | 589.9 | ||||||||
eV | -24402.340 | 0.489 | -24401.851 | -24412.643 | 0.416 | -24412.228 | 10.303 | 0.073 | 10.376 | 0.000 | 24412.643 |