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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 | -497.6521244 | -498.0181357 | 0.3660113 | 0.0000000 | 498.0181357 | ||||||
cm-1 | 466.9 | 387.1 | 79.8 | ||||||||
eV | -13541.803 | 0.058 | -13541.745 | -13551.763 | 0.048 | -13551.715 | 9.960 | 0.010 | 9.970 | 0.000 | 13551.763 |