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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Sep-2023 | G-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1635.65200886; Eh | ||||
22-Sep-2023 | G-m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1169.78215907; Eh | ||||
29-Jun-2020 | g020101 | García Muelas, Rodrigo | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -6.76639487; eV | ||||
1-Jul-2020 | g020101 | García Muelas, Rodrigo | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -6.76639487; eV | ||||
29-Jun-2020 | g021101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -14.21954868; eV | ||||
30-Jun-2020 | g021101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -14.21954868; eV | ||||
22-Jul-2018 | /G09/G09_P1/H2 H2 | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1.17475627714; Eh | ||||
22-Jul-2018 | /G09/G09_P1/HNO3 HNO3 | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -280.901855340; Eh | ||||
22-Jul-2018 | /G09/G09_P1/Int Int | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -2961.01312432; Eh | ||||
22-Jul-2018 | /G09/G09_P1/NO3 NO3 | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -280.462693957; Eh | ||||
22-Jul-2018 | /G09/G09_P1/Product Product | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -2959.73691550; Eh | ||||
22-Jul-2018 | /G09/G09_P1/Py Py | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -248.306049404; Eh | ||||
22-Jul-2018 | /G09/G09_P1/UO2_2NO3_2H2O UO2_2NO3_2H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -1341.24131439; Eh | ||||
22-Jul-2018 | /G09/G09_P1/UO2_NO3_2H2O UO2_NO3_2H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -1060.71341943; Eh | ||||
22-Jul-2018 | /G09/G09_P1/UO2_OH_NO3_H2O UO2_OH_NO3_H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -1060.29703069; Eh | ||||
22-Jul-2018 | /G09/G09_P1/Water Water | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -76.4308447956; Eh | ||||
22-Jul-2018 | /G09/G09_P303/H2 H2 | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1.17475627714; Eh | ||||
22-Jul-2018 | /G09/G09_P303/HNO3 HNO3 | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -280.901855340; Eh | ||||
22-Jul-2018 | /G09/G09_P303/Int Int | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -2961.01312432; Eh | ||||
22-Jul-2018 | /G09/G09_P303/NO3 NO3 | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -280.462693957; Eh |