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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 | -16.6048540 | -16.9708870 | 0.3660330 | 0.0000000 | 16.9708870 | ||||||
cm-1 | 530.0 | 693.4 | -163.5 | ||||||||
eV | -451.841 | 0.066 | -451.775 | -461.801 | 0.086 | -461.715 | 9.960 | -0.020 | 9.940 | 0.000 | 461.801 |