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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 | -129.7864050 | -130.1468552 | 0.3604503 | 0.0000000 | 130.1468552 | ||||||
cm-1 | 2875.7 | 2876.9 | -1.3 | ||||||||
eV | -3531.668 | 0.357 | -3531.311 | -3541.476 | 0.357 | -3541.119 | 9.808 | -0.000 | 9.808 | 0.000 | 3541.476 |