Browsing by Author Cui, Chengxing
Showing results 1 to 20 of 29
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Aug-2024 | C60 | Cui, Chengxing | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | 6-31G(D,P) | -2285.45607860; Eh | |||
 | 14-Aug-2024 | C60CPH-65-Gd-Int | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | GENECP | -3245.19085471; Eh | |||
 | 14-Aug-2024 | C60CPH-65-Gd-P | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-31G(D,P) SDD GENECP | -3245.24290569; Eh | |||
 | 14-Aug-2024 | C60CPH-65-Gd-TS | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | UM062X | 6-31G(D,P) SDD GENECP | -3245.17071632; Eh | |||
 | 14-Aug-2024 | C60CPH-65-Gd3+-Int | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-31G(D,P) SDD GENECP | -3244.23561802; Eh | |||
 | 14-Aug-2024 | C60CPH-65-Gd3+-P | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-31G(D,P) SDD GENECP | -3244.21971087; Eh | |||
 | 14-Aug-2024 | C60CPH-65-Gd3+-TS | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | UM062X | 6-31G(D,P) SDD GENECP | -3244.20036542; Eh | |||
 | 14-Aug-2024 | C60CPH-65-La-Int | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-31G(D,P) SDD GENECP | -2914.93812850; Eh | |||
 | 14-Aug-2024 | C60CPH-65-La-P | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-31G(D,P) SDD GENECP | -2914.98706811; Eh | |||
 | 14-Aug-2024 | C60CPH-65-La-TS | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | UM062X | 6-31G(D,P) SDD GENECP | -2914.91292219; Eh | |||
 | 14-Aug-2024 | C60CPH-65-La3+-Int | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D,P) SDD GENECP | -2913.98791070; Eh | |||
 | 14-Aug-2024 | C60CPH-65-La3+-P | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D,P) SDD GENECP | -2913.97326011; Eh | |||
 | 14-Aug-2024 | C60CPH-65-La3+-TS | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D,P) SDD GENECP | -2913.95745891; Eh | |||
 | 14-Aug-2024 | C60CPH-66-Gd-Int | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-31G(D,P) SDD GENECP | -3245.19531879; Eh | |||
 | 14-Aug-2024 | C60CPH-66-Gd-P | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Single point Minimum | UM062X | 6-31G(D,P) SDD GENECP | -3245.23258222; Eh | |||
 | 14-Aug-2024 | C60CPH-66-Gd-TS | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | UM062X | 6-31G(D,P) SDD GENECP | -3245.17518859; Eh | |||
 | 14-Aug-2024 | C60CPH-66-Gd3+-Int | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-31G(D,P) SDD GENECP | -3244.23450538; Eh | |||
 | 14-Aug-2024 | C60CPH-66-Gd3+-P | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-31G(D,P) SDD GENECP | -3244.23704065; Eh | |||
 | 14-Aug-2024 | C60CPH-66-Gd3+-TS | Cui, Chengxing | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UM062X | 6-31G(D,P) SDD GENECP | -3244.22297943; Eh | |||
 | 14-Aug-2024 | C60CPH-66-La-Int | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-31G(D,P) SDD GENECP | -2914.93782403; Eh |