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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 | -2384.7792636 | -2385.1492345 | 0.3699709 | 0.0000000 | 2385.1492345 | ||||||
cm-1 | 193.1 | 169.4 | 23.6 | ||||||||
eV | -64893.144 | 0.024 | -64893.120 | -64903.211 | 0.021 | -64903.190 | 10.067 | 0.003 | 10.070 | 0.000 | 64903.211 |