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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 | -94.0869295 | -94.4530853 | 0.3661558 | 0.0000000 | 94.4530853 | ||||||
cm-1 | 7716.7 | 8302.5 | -585.8 | ||||||||
eV | -2560.236 | 0.957 | -2559.279 | -2570.199 | 1.029 | -2569.170 | 9.964 | -0.073 | 9.891 | 0.000 | 2570.199 |