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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-May-2022 | PMe3-opt-benzene-nmr | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2620.5225172; Eh | |||
 | 12-May-2022 | PMe3-opt-benzene | 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 | -2620.52251722; Eh | |||
 | 27-Sep-2021 | SCO_M06L_S18_HS_OLD | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2TZVP | -2832.00311980; Eh | |||
| 27-Sep-2021 | SCO_M06L_S18_LS_OLD | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2TZVP | -2831.98642819; Eh | |||
| 27-Sep-2021 | SCO_M06L_S17_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2TZVP | -2444.38558966; Eh | |||
| 27-Sep-2021 | SCO_M06L_S15_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2TZVP | -2902.27023592; Eh | |||
| 27-Sep-2021 | SCO_M06L_S17_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2TZVP | -2444.38334600; Eh | |||
| 27-Sep-2021 | SCO_M06L_S16_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UM06L | DEF2TZVP | -2642.25259516; Eh | |||
| 27-Sep-2021 | SCO_M06L_S16_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UM06L | DEF2TZVP | -2642.24802615; Eh | |||
| 27-Sep-2021 | SCO_M06L_S15_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2TZVP | -2902.26006348; Eh |
Results 291-300 of 501 (Search time: 0.002 seconds).