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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 | -341.6955697 | -342.0544035 | 0.3588338 | 0.0000000 | 342.0544035 | ||||||
cm-1 | 2900.7 | 2882.9 | 17.8 | ||||||||
eV | -9298.009 | 0.360 | -9297.650 | -9307.774 | 0.357 | -9307.416 | 9.764 | 0.002 | 9.767 | 0.000 | 9307.774 |