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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Mar-2020 | Au-Cl-2AsPh3 | 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 | -6452.06839761; Eh | ||||
29-Mar-2020 | trans-Rh-Cl-CO-2AsPh3 | 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 | -6539.45299943; Eh | ||||
29-Mar-2020 | Au-Rf-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 | -4512.02057291; Eh | ||||
29-Mar-2020 | Au-Cl-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 | -3523.88608685; Eh | ||||
29-Mar-2020 | trans-Rh-Rf-CO-2AsPh3 | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -7527.59469591; 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 | ||||
29-Mar-2020 | I2-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 | -11051.5135543; Eh | ||||
28-Apr-2020 | BH_act-product | 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 | -1915.47989404; Eh | ||||
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 |
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