Browsing by Author Lang, Zhongling
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Aug-2020 | SiW11Ni-NH3 | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4271.65340999; Eh | |||
 | 18-Aug-2020 | SiW11Ni-NH4 | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4272.12318732; Eh | |||
 | 18-Aug-2020 | SiW11Ni-NHOH | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4269.73475960; Eh | |||
 | 18-Aug-2020 | SiW11Ni-NO | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4268.50917489; Eh | |||
 | 18-Aug-2020 | SiW11Ni-TS1-HSM | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4345.46237996; Eh | |||
 | 18-Aug-2020 | SiW11Ni-TS1-PCM | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4269.08859174; 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-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-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 | 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-opt-1-freq | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM06 | 6-31G(D,P) LANL2DZ GEN | -4166.08376540; Eh | |||
 | 9-Feb-2021 | SiW11Pt-TS-IRC | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | - | 6-31G(D) 6-31G(D,P) LANL2DZ | -4168.93745196; 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 | |||
 | 12-Nov-2019 | TS-3e-3H | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -2337.21884799; Eh | |||
 | 12-Nov-2019 | TS-4e-4H | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -2337.81787444; Eh | |||
 | 29-Oct-2019 | TS-H6PtW6O24(3e_3H) | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -2337.21884799; Eh | |||
 | 29-Oct-2019 | TS-H6PtW6O24(4e_4H) | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -2337.81787444; Eh |