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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Mar-2023 | /Anisole-lowest-energypath I3 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.81979993; Eh | ||||
16-Mar-2023 | /Anisole-lowest-energypath I6 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2297.32336831; Eh | ||||
16-Mar-2023 | /Anisole-lowest-energypath I51a | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.79124029; Eh | ||||
16-Mar-2023 | /Anisole-lowest-energypath I61a | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.81939553; Eh |
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