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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 | -75.3807571 | -75.8147190 | 0.4339620 | 0.0000000 | 75.8147190 | ||||||
cm-1 | 663.3 | 905.0 | -241.7 | ||||||||
eV | -2051.215 | 0.082 | -2051.132 | -2063.023 | 0.112 | -2062.911 | 11.809 | -0.030 | 11.779 | 0.000 | 2063.023 |