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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 | -48.6287282 | -49.0978692 | 0.4691410 | 0.0000000 | 49.0978692 | ||||||
cm-1 | 761.1 | 466.8 | 294.3 | ||||||||
eV | -1323.255 | 0.094 | -1323.161 | -1336.021 | 0.058 | -1335.963 | 12.766 | 0.036 | 12.802 | 0.000 | 1336.021 |