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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 | -261.8301758 | -262.1878426 | 0.3576668 | 0.0000000 | 262.1878426 | ||||||
cm-1 | 65.9 | 252.2 | -186.3 | ||||||||
eV | -7124.761 | 0.008 | -7124.753 | -7134.494 | 0.031 | -7134.463 | 9.733 | -0.023 | 9.710 | 0.000 | 7134.494 |