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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Jun-2024 | /gaussian_without_au C_BiPh | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -2369.97166131; Eh |
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- 96 GGAPBE
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- 10 RPBE1PBE
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- 1 RDSDPBEP86-FC
- 1 RrevTPSSrevTPSS
- 1 RwB97XD