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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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-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-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-2NO | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4352.42074965; Eh | ||||
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-TS1-PCM | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4269.08859174; 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 |
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