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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 | -2863.2884022 | -2863.5633881 | 0.2749859 | 0.0000000 | 2863.5633881 | ||||||
cm-1 | 252.9 | 196.0 | 56.9 | ||||||||
eV | -77914.040 | 0.031 | -77914.008 | -77921.523 | 0.024 | -77921.498 | 7.483 | 0.007 | 7.490 | 0.000 | 77921.523 |