Browsing by Title
Showing results 1600 to 1619 of 63313
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Nov-2018 | 3 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -872.35035214; eV | |||
 | 4-Dec-2019 | 3 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.22211075; Eh | |||
 | 28-Oct-2020 | 3-close | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -2074.35025915; Eh | |||
| 28-Oct-2020 | 3-open | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -2074.34133784; Eh | |||
| 1-Mar-2022 | 30-32 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -866.71022900; eV | |||
| 1-Mar-2022 | 30-33 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -866.38721025; eV | |||
| 1-Mar-2022 | 30-35 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -866.54906809; eV | |||
 | 14-Nov-2020 | 30-In-Int4 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* LANL2DZ GENECP | -343.460852054; Eh | |||
 | 14-Nov-2020 | 30-Int4 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -908.382142047; Eh | |||
 | 25-Dec-2023 | 30-MECP_Sulf_4Ph_triplet-freq | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.90071359; Eh | |||
 | 28-Apr-2023 | 30_Int4i-C_NiCu | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -6284.74721611; Eh | |||
| 1-Mar-2022 | 31-35 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -856.84649823; eV | |||
 | 25-Dec-2023 | 31-MECP_Sulf_4Ph_singlet-fw | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.90689226; Eh | |||
 | 28-Apr-2023 | 31_Int1ii-A_NiCu | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -6284.75372935; Eh | |||
| 1-Mar-2022 | 32-33 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -866.50585382; eV | |||
| 1-Mar-2022 | 32-33-34 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -865.93217559; eV | |||
 | 31-Aug-2016 | 32-E | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB97D | 6-31G(d) | -980.222157615; Eh | |||
 | 14-Nov-2020 | 32-Int1 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1560.79016818; Eh | |||
 | 14-Nov-2020 | 32-Int2a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1560.81621241; Eh | |||
 | 14-Nov-2020 | 32-Int2b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1560.80195382; Eh |