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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Mar-2024 | /benchmark R_mpw1pw91 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UmPW1PW91 | 6-31G(D,P) | -772.592803876; Eh | ||||
28-Mar-2024 | /benchmark P1_mpw1pw91 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UmPW1PW91 | 6-31G(D,P) | -772.641728833; Eh | ||||
28-Mar-2024 | /benchmark TS1_mpw1pw91 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UmPW1PW91 | 6-31G(D,P) | -772.569484865; Eh |
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