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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 | -243.3524899 | -243.7328607 | 0.3803708 | 0.0000000 | 243.7328607 | ||||||
cm-1 | 2859.4 | 3838.4 | -979.0 | ||||||||
eV | -6621.958 | 0.355 | -6621.603 | -6632.308 | 0.476 | -6631.833 | 10.350 | -0.121 | 10.229 | 0.000 | 6632.308 |