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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 | -93.6226419 | -93.9610628 | 0.3384209 | 0.0000000 | 93.9610628 | ||||||
cm-1 | 7642.6 | 8341.6 | -699.0 | ||||||||
eV | -2547.602 | 0.948 | -2546.654 | -2556.811 | 1.034 | -2555.776 | 9.209 | -0.087 | 9.122 | 0.000 | 2556.811 |