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 | -99.8969315 | -100.4900707 | 0.5931393 | 0.0000000 | 100.4900707 | ||||||
cm-1 | 1444.5 | 1968.5 | -524.0 | ||||||||
eV | -2718.334 | 0.179 | -2718.155 | -2734.474 | 0.244 | -2734.230 | 16.140 | -0.065 | 16.075 | 0.000 | 2734.474 |