Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Aug-2020 | Fe_nn-PCo4-Evac-b3lyp-hsall-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7659.89524664; Eh | |||
 | 10-Aug-2020 | SiCo4-Eooh-b3lyp-ls-pcmb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7729.11226713; Eh | |||
 | 10-Aug-2020 | Fe_nnHS-PCo4-Eo-b3lyp-ls-pcmb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7734.99462620; Eh | |||
 | 10-Aug-2020 | SiCo4-Eoh-b3lyp-ls-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7653.97569401; Eh | |||
 | 10-Aug-2020 | SiCo4-Eo-b3lyp-ls-pcmb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7653.30237682; Eh | |||
 | 10-Aug-2020 | MnIII_N-SiCo3-Evac-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7536.94708362; Eh | |||
 | 10-Aug-2020 | MnIII_N-SiCo3-Eooh-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7687.87078750; Eh | |||
 | 10-Aug-2020 | SiCo4-Evac-b3lyp-hs-pcm-disp-bbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7578.19824197; Eh | |||
 | 26-Feb-2023 | TPP-Fe_(FeC44N4H28Cl)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | GENECP | -2496.79722934; Eh | |||
| 26-Feb-2023 | H-Tyra(NO)_complex_(FeC50N7H50O5)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | GENECP | -2819.04262968; Eh |
Results 41-50 of 248 (Search time: 0.002 seconds).