Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Jul-2018 | /Mayer/UO2_H2Ox/UO2_5H2O UO2_5H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -1009.53145877; Eh | ||||
22-Jul-2018 | /Mayer/UO2_H2Ox/UO2_4H2O UO2_4H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -933.076176788; Eh | ||||
22-Jul-2018 | /G09/G09_P303/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_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_P303/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_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_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_P303/NO3 NO3 | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -280.462693957; Eh | ||||
22-Jul-2018 | /G09/G09_P303/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_P303/Product Product | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -2959.73691550; Eh |
Results 1-10 of 44 (Search time: 0.001 seconds).