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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_with_added_AsPh3 TS2_extraAsPh3 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -13979.6924017; Eh | |||
 | 6-Mar-2025 | /Profile_with_added_AsPh3 I1_extraAsPh3_cation | 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 | -13519.3396421; Eh | |||
 | 6-Mar-2025 | /Reactants AuRfAsPh3_complex_4 | 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 | -4512.02057291; Eh | |||
 | 6-Mar-2025 | /Profile_with_added_AsPh3 TS1_extraAsPh3_cation | 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 | -13519.3253912; Eh | |||
 | 6-Mar-2025 | /Reactants AuCl(AsPh3)2_complex_5 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -6452.06839762; Eh | |||
 | 6-Mar-2025 | /Reactants AuClAsPh3_complex_2 | 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 | -3523.88608685; Eh | |||
 | 6-Mar-2025 | /Profile_with_added_AsPh3 I2_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 | -13979.6995850; Eh | |||
 | 6-Mar-2025 | /Profile_with_added_AsPh3 I2_extraAsPh3_cation | 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 | -13519.3432251; Eh | |||
 | 6-Mar-2025 | /Profile_without_added_AsPh3 TS3_noASPh3 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Single point Minimum | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | -11051.5263886; Eh | |||
 | 6-Mar-2025 | /Profile_without_added_AsPh3 TS1_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 | -11051.5009392; Eh |
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