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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 | -131.9235750 | -132.3567319 | 0.4331569 | 0.0000000 | 132.3567319 | ||||||
cm-1 | 8568.7 | 9531.8 | -963.1 | ||||||||
eV | -3589.823 | 1.062 | -3588.761 | -3601.610 | 1.182 | -3600.428 | 11.787 | -0.119 | 11.667 | 0.000 | 3601.610 |