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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Jul-2018 | /G09/G09_P303/Water Water | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -76.4308447956; 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/Py Py | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -248.306049404; 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_P1/Water Water | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -76.4308447956; Eh | ||||
22-Jul-2018 | /G09/G09_P1/NO3 NO3 | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -280.462693957; 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_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_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_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 |
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