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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Jan-2020 | /G09/UO2_2NO3_xH2O/UO2_H2O UO2_H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GEN | -1264.7817836; Eh | ||||
15-Jan-2020 | /G09/UO2_OH_xH2O/UO2_3H2O UO2_3H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -932.679870931; Eh | ||||
15-Jan-2020 | /G09/UO2_NO3_xH2O/UO2_3H2O UO2_3H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -1137.16735283; Eh | ||||
15-Jan-2020 | /G09/UO2_2OH_xH2O/UO2_2H2O UO2_2H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -932.245820088; Eh | ||||
15-Jan-2020 | /G09/UO2_2NO3_xH2O/UO2_2H2O UO2_2H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GEN | -1341.2377265; Eh | ||||
15-Jan-2020 | /G09/UO2_H2Ox/UO2_6H2O UO2_6H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -1085.96838323; Eh | ||||
15-Jan-2020 | /G09/UO2_OH_NO3_xH2O/UO2_2H2O UO2_2H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GEN | -1136.7441152; Eh | ||||
15-Jan-2020 | /G09/UO2_NO3_xH2O/UO2_2H2O UO2_2H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -1060.71341943; Eh | ||||
15-Jan-2020 | /G09/UO2_OH_xH2O/UO2_2H2O UO2_2H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -856.230792229; Eh | ||||
15-Jan-2020 | /G09/UO2_NO3_xH2O/UO2_4H2O UO2_4H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -1213.60959127; Eh |
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