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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 | -75.3560721 | -75.7430649 | 0.3869928 | 0.0000000 | 75.7430649 | ||||||
cm-1 | 659.2 | 926.0 | -266.7 | ||||||||
eV | -2050.543 | 0.082 | -2050.461 | -2061.074 | 0.115 | -2060.959 | 10.531 | -0.033 | 10.498 | 0.000 | 2061.074 |