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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 | -91.9793381 | -92.4419631 | 0.4626249 | 0.0000000 | 92.4419631 | ||||||
cm-1 | 1103.6 | 1351.4 | -247.8 | ||||||||
eV | -2502.885 | 0.137 | -2502.748 | -2515.474 | 0.168 | -2515.306 | 12.589 | -0.031 | 12.558 | 0.000 | 2515.474 |