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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Mar-2025 | /Profile_without_added_AsPh3 I2_noAsPh3 | Peñas-Defrutos, Marconi N. | 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 | |||
 | 6-Mar-2025 | /Reactants RhRfCO(AsPh3)2_complex_1 | Peñas-Defrutos, Marconi N. | 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 | |||
 | 6-Mar-2025 | /Profile_with_added_AsPh3 I1_extraAsPh3 | Peñas-Defrutos, Marconi N. | 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 | |||
 | 6-Mar-2025 | /Profile_without_added_AsPh3 I4_noAsPh3 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -11051.5358839; Eh | |||
 | 6-Mar-2025 | /Profile_with_added_AsPh3 I3_extraAsPh3 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -13979.7282909; Eh | |||
 | 6-Mar-2025 | /Profile_with_added_AsPh3 TS1_extraAsPh3 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -13979.6908342; Eh | |||
 | 6-Mar-2025 | /Profile_without_added_AsPh3 TS2_noAsPh3 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -11051.5121270; Eh | |||
 | 6-Mar-2025 | /Profile_without_added_AsPh3 I1_noAsPh3 | Peñas-Defrutos, Marconi N. | 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 | |||
 | 6-Mar-2025 | /Profile_without_added_AsPh3 I3_noAsPh3 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -11051.5157718; Eh | |||
 | 6-Mar-2025 | /Reactants RhClCO(AsPh3)2_complex_3 | Peñas-Defrutos, Marconi N. | 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 |
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