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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Nov-2019 | H2-S3-from-_H6PtW6O24_4e_4H(Pt) | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -2337.86196562; Eh | |||
 | 12-Nov-2019 | H2-S1-from-_H6PtW6O24_4e_4H(Pt) | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -2337.88047457; Eh | |||
 | 12-Nov-2019 | IRC-TS-3e_3H | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | - | 6-31G(D) 6-31G(D,P) LANL2DZ | -2337.25490668; Eh | |||
 | 12-Nov-2019 | IRC_TS-4e_4H-reverse | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | - | 6-31G(D) 6-31G(D,P) LANL2DZ | -2337.84207751; Eh | |||
 | 12-Nov-2019 | IRC_TS-4e_4H-forward | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | - | 6-31G(D) 6-31G(D,P) LANL2DZ | -2337.84706623; Eh | |||
 | 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-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 | siw11pt-5H-4e-H2-S1-freq | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM06 | 6-31G(D,P) LANL2DZ GEN | -4168.97030752; 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 |
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