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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 | -184.1010639 | -184.5733559 | 0.4722920 | 0.0000000 | 184.5733559 | ||||||
cm-1 | 1944.5 | 2338.6 | -394.1 | ||||||||
eV | -5009.645 | 0.241 | -5009.404 | -5022.496 | 0.290 | -5022.206 | 12.852 | -0.049 | 12.803 | 0.000 | 5022.496 |