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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 | -3031.4861316 | -3034.3600978 | 2.8739662 | 0.0000000 | 3034.3600978 | ||||||
cm-1 | 256.9 | 216.7 | 40.2 | ||||||||
eV | -82490.933 | 0.032 | -82490.901 | -82569.137 | 0.027 | -82569.111 | 78.205 | 0.005 | 78.210 | 0.000 | 82569.137 |