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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 | -94.2355647 | -94.6014634 | 0.3658988 | 0.0000000 | 94.6014634 | ||||||
cm-1 | 8067.8 | 8893.7 | -825.9 | ||||||||
eV | -2564.280 | 1.000 | -2563.280 | -2574.237 | 1.103 | -2573.134 | 9.957 | -0.102 | 9.854 | 0.000 | 2574.237 |