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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Feb-2021 | SiW11Pt-HER-TS-S3 | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -4168.89130292; Eh | ||||
9-Feb-2021 | SiW11Pt-TS-S3-freq | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -4168.89130292; Eh | ||||
9-Feb-2021 | siw11pt-5H-4e-Pt-S3-freq | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UM06 | 6-31G(D,P) LANL2DZ GEN | -4168.96673604; Eh | ||||
9-Feb-2021 | siw11pt-5H-4e-S3-freq | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UM06 | 6-31G(D,P) LANL2DZ GEN | -4168.96582131; Eh | ||||
9-Feb-2021 | H2PtV6-opt-5e-S4 | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -2870.28494851; Eh | ||||
9-Feb-2021 | siw11pt-5H-4e-H2-S3-freq | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UM06 | 6-31G(D,P) LANL2DZ GEN | -4168.94097089; Eh | ||||
9-Feb-2021 | PtV9-2H-2e | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -2871.06209662; Eh |
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