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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 | -2400.6499172 | -2400.9712993 | 0.3213822 | -2400.6497794 | 0.3215199 | ||||||
cm-1 | 2829.7 | 2883.4 | -53.6 | ||||||||
eV | -65325.006 | 0.351 | -65324.656 | -65333.752 | 0.357 | -65333.394 | 8.745 | -0.007 | 8.739 | -65325.003 | 8.749 |