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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 | -94.2424981 | -94.5934007 | 0.3509025 | 0.0000000 | 94.5934007 | ||||||
cm-1 | 7598.0 | 8401.1 | -803.1 | ||||||||
eV | -2564.469 | 0.942 | -2563.527 | -2574.017 | 1.042 | -2572.976 | 9.549 | -0.100 | 9.449 | 0.000 | 2574.017 |