Browsing by Title
Showing results 18216 to 18235 of 63063
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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/Water Water | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -76.4308447956; 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_2NO3_xH2O/UO2_3H2O UO2_3H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GEN | -1417.6626273; Eh | ||||
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_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_2OH_xH2O/UO2_3H2O UO2_3H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -1008.68549771; Eh | ||||
15-Jan-2020 | /G09/UO2_2OH_xH2O/UO2_H2O UO2_H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -855.799503896; Eh | ||||
15-Jan-2020 | /G09/UO2_H2Ox/UO2_4H2O UO2_4H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -933.076176788; Eh | ||||
15-Jan-2020 | /G09/UO2_H2Ox/UO2_5H2O UO2_5H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -1009.53145877; 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_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_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_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 | ||||
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_OH_NO3_xH2O/UO2_3H2O UO2_3H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GEN | -1213.1784172; Eh | ||||
15-Jan-2020 | /G09/UO2_OH_NO3_xH2O/UO2_H2O UO2_H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GEN | -1060.2937202; 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_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_OH_xH2O/UO2_4H2O UO2_4H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -1009.12465216; Eh |