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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 | -75.3997306 | -75.7936414 | 0.3939109 | 0.0000000 | 75.7936414 | ||||||
cm-1 | 658.0 | 911.2 | -253.2 | ||||||||
eV | -2051.731 | 0.082 | -2051.649 | -2062.450 | 0.113 | -2062.337 | 10.719 | -0.031 | 10.687 | 0.000 | 2062.450 |