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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 | -75.1194596 | -75.4057843 | 0.2863247 | 0.0000000 | 75.4057843 | ||||||
cm-1 | 661.9 | 865.0 | -203.1 | ||||||||
eV | -2044.104 | 0.082 | -2044.022 | -2051.896 | 0.107 | -2051.788 | 7.791 | -0.025 | 7.766 | 0.000 | 2051.896 |