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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 | -2176.1948825 | -2176.4650956 | 0.2702130 | 0.0000000 | 2176.4650956 | ||||||
cm-1 | 388.2 | 325.8 | 62.4 | ||||||||
eV | -59217.274 | 0.048 | -59217.226 | -59224.627 | 0.040 | -59224.587 | 7.353 | 0.008 | 7.361 | 0.000 | 59224.627 |