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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 | -5147.7475171 | -5148.1305821 | 0.3830649 | 0.0000000 | 5148.1305821 | ||||||
cm-1 | 184.2 | 162.3 | 21.9 | ||||||||
eV | -140077.334 | 0.023 | -140077.311 | -140087.757 | 0.020 | -140087.737 | 10.424 | 0.003 | 10.426 | 0.000 | 140087.757 |