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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 | -213.3266811 | -213.7810506 | 0.4543695 | 0.0000000 | 213.7810506 | ||||||
cm-1 | 4112.7 | 4394.3 | -281.6 | ||||||||
eV | -5804.914 | 0.510 | -5804.404 | -5817.278 | 0.545 | -5816.733 | 12.364 | -0.035 | 12.329 | 0.000 | 5817.278 |