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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jan-2021 | I | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
 | 4-Apr-2022 | I | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM062X | DEF2SVP | -129.738049405; Eh | |||
 | 14-Jan-2019 | i1 | Galvao, Tiago | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | - | - | |||
 | 15-Jan-2019 | i1 | Galvao, Tiago | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | - | - | |||
 | 28-Apr-2020 | I1 | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1832.26161137; Eh | |||
 | 1-Nov-2022 | /I1 I1-quartet-1H | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2073.00730873; Eh | |||
| 1-Nov-2022 | /I1 I1-quartet-2H | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2073.01805188; Eh | |||
| 1-Nov-2022 | /I1 I1-quartet-3H | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2073.01778234; Eh | |||
| 1-Nov-2022 | /I1 I1-sextet-1H | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2073.00639574; Eh | |||
| 1-Nov-2022 | /I1 I1-sextet-2H | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2073.01703072; Eh | |||
| 1-Nov-2022 | /I1 I1-sextet-3H | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2073.01614675; Eh | |||
| 29-Mar-2020 | I1-AsPh3 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -13979.7173623; Eh | |||
| 29-Mar-2020 | I1-noAsPh3 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -11051.5263912; Eh | |||
 | 8-Sep-2021 | I1-Pd0-Alk-Sn | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1766.96475872; Eh | |||
 | 15-Jan-2019 | i10 | Galvao, Tiago | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | - | - | |||
 | 15-Jan-2019 | i100 | Galvao, Tiago | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | - | - | |||
 | 15-Jan-2019 | i101 | Galvao, Tiago | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | - | - | |||
 | 15-Jan-2019 | i102 | Galvao, Tiago | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | - | - | |||
 | 21-Jan-2019 | i10_2 | Galvao, Tiago | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | - | - | |||
 | 15-Jan-2019 | i11 | Galvao, Tiago | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | - | - |