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 | -2647.0879730 | -2647.4528208 | 0.3648478 | 0.0000000 | 2647.4528208 | ||||||
cm-1 | 291.6 | 317.2 | -25.6 | ||||||||
eV | -72030.927 | 0.036 | -72030.891 | -72040.855 | 0.039 | -72040.816 | 9.928 | -0.003 | 9.925 | 0.000 | 72040.855 |