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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Nov-2022 | /Profile Complex-1_ | 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 | -2072.89839359; Eh | |||
| 1-Nov-2022 | /Complex-1 Complex-1-zero-arms-in | 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 | -2072.87576779; Eh | |||
| 1-Nov-2022 | /Complex-1 Complex-1-one-arm-in | 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 | -2072.88968223; Eh | |||
| 1-Nov-2022 | /Complex-1 Complex-1-three-arms-in | 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 | -2072.90112993; Eh | |||
| 1-Nov-2022 | /Molecules H2O | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D) GEN | -76.4087194174; Eh | |||
| 1-Nov-2022 | /Molecules N2 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) GEN | -109.487191964; Eh | |||
| 1-Nov-2022 | /Molecules LuH | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D) 6-31G(D) GEN | -327.214682861; Eh | |||
| 1-Nov-2022 | /Fe-IV-nitride Fe-IV-nitride-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 | -1963.36184810; Eh | |||
| 1-Nov-2022 | /Complex-1 Complex-1-two-arms-in | 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 | -2072.89839359; Eh | |||
| 1-Nov-2022 | /Molecules NH3 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D) GEN | -56.5454382993; Eh |
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