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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 | -957.6127476 | -957.9052993 | 0.2925517 | 0.0000000 | 957.9052993 | ||||||
cm-1 | 3710.1 | 3376.7 | 333.4 | ||||||||
eV | -26057.968 | 0.460 | -26057.508 | -26065.929 | 0.419 | -26065.510 | 7.961 | 0.041 | 8.002 | 0.000 | 26065.929 |