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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 | -4795.1704123 | -4795.4927292 | 0.3223169 | 0.0000000 | 4795.4927292 | ||||||
cm-1 | 210.0 | 186.9 | 23.1 | ||||||||
eV | -130483.223 | 0.026 | -130483.197 | -130491.993 | 0.023 | -130491.970 | 8.771 | 0.003 | 8.774 | 0.000 | 130491.993 |