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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 | -2522.8249502 | -2523.1081260 | 0.2831758 | 0.0000000 | 2523.1081260 | ||||||
cm-1 | 1007.7 | 1015.7 | -8.0 | ||||||||
eV | -68649.558 | 0.125 | -68649.433 | -68657.264 | 0.126 | -68657.138 | 7.706 | -0.001 | 7.705 | 0.000 | 68657.264 |