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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 | -10.9337953 | -11.3172177 | 0.3834224 | 0.0000000 | 11.3172177 | ||||||
cm-1 | 3043.7 | 3192.2 | -148.5 | ||||||||
eV | -297.524 | 0.377 | -297.146 | -307.957 | 0.396 | -307.561 | 10.433 | -0.018 | 10.415 | 0.000 | 307.957 |