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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 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 | |||
 | 1-Nov-2019 | PtW6O24 | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D) LANL2DZ GEN | -2332.59459446; Eh | |||
 | 18-Aug-2020 | SiW11-Fe-HNO | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4223.28176909; Eh | |||
 | 18-Aug-2020 | SiW11Fe-2NO | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4352.42074965; Eh | |||
 | 18-Aug-2020 | SiW11Fe-NH2-H2O | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4225.16063215; Eh | |||
 | 18-Aug-2020 | SiW11Fe-NH2OH | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4224.53789801; Eh | |||
 | 18-Aug-2020 | SiW11Fe-NH3 | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4225.81596228; Eh | |||
 | 18-Aug-2020 | SiW11Fe-NH4 | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4226.28314465; Eh | |||
 | 18-Aug-2020 | SiW11Fe-NHOH | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4223.89853720; Eh | |||
 | 18-Aug-2020 | SiW11Fe-NO | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4222.69386174; Eh | |||
 | 18-Aug-2020 | SiW11Fe-S5 | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4092.92154557; Eh | |||
 | 18-Aug-2020 | SiW11Fe-TS1 | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4223.25316285; Eh | |||
 | 18-Aug-2020 | SiW11Fe-TS1-HSM | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4299.62079875; Eh | |||
 | 18-Aug-2020 | SiW11Fe-TS2 | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4223.85102890; Eh | |||
 | 18-Aug-2020 | SiW11Fe-TS2-HSM | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4300.22548870; Eh | |||
 | 18-Aug-2020 | SiW11Ni-2NO | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4398.25937192; Eh | |||
 | 18-Aug-2020 | SiW11Ni-HNO | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4269.11017373; Eh | |||
 | 18-Aug-2020 | SiW11Ni-NH2-H2O | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4270.96918135; Eh | |||
 | 18-Aug-2020 | SiW11Ni-NH2OH | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4270.37610380; Eh |