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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 | -170.3437130 | -170.7460750 | 0.4023620 | 0.0000000 | 170.7460750 | ||||||
cm-1 | 10735.6 | 11150.4 | -414.8 | ||||||||
eV | -4635.288 | 1.331 | -4633.957 | -4646.237 | 1.382 | -4644.855 | 10.949 | -0.051 | 10.897 | 0.000 | 4646.237 |