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 | -90.1157810 | -90.3503802 | 0.2345992 | -90.1051936 | 0.2451866 | ||||||
cm-1 | 821.7 | 1000.4 | -178.7 | ||||||||
eV | -2452.175 | 0.102 | -2452.073 | -2458.559 | 0.124 | -2458.435 | 6.384 | -0.022 | 6.362 | -2451.887 | 6.672 |