Browsing by Subject Copper
Showing results 1 to 20 of 3434
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Jul-2018 | 10t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -3434.55927067; Eh | ||||
13-Jul-2018 | 11t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -3434.58993651; Eh | ||||
13-Jul-2018 | 12t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2401.32022774; Eh | ||||
13-Jul-2018 | 13t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2630.37502707; Eh | ||||
13-Jul-2018 | 14t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1383.53695788; Eh | ||||
13-Jul-2018 | 15t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1383.56254280; Eh | ||||
13-Jul-2018 | 17t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -861.698599367; Eh | ||||
13-Jul-2018 | 18t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1090.74468718; Eh | ||||
13-Jul-2018 | 19t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1607.97369138; Eh | ||||
30-Aug-2019 | 1Int2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -962.123471074; Eh | ||||
30-Aug-2019 | 1Intcis | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1423.33281938; Eh | ||||
30-Aug-2019 | 1Inttrans | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1423.34867312; Eh | ||||
13-Jul-2018 | 20t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1607.97597409; Eh | ||||
13-Jul-2018 | 21t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -3434.53612479; Eh | ||||
13-Jul-2018 | 22t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -3434.56067756; Eh | ||||
13-Jul-2018 | 2t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1824.36999735; Eh | ||||
13-Jul-2018 | 3t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1824.36834853; Eh | ||||
13-Jul-2018 | 4t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1595.31391062; Eh | ||||
13-Jul-2018 | 5t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1321.96267939; Eh | ||||
13-Jul-2018 | 6t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2917.29958620; Eh |