Search        

Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jun-2024/gaussian_without_au C_BiPhBro-Jørgensen, WilliamGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBE6-31G(D)-2369.97166131; Eh
thumbnail.jpeg26-Jun-2024/gaussian_without_au A_Hex_nBro-Jørgensen, WilliamGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBE6-31G(D)-2223.69837380; Eh
thumbnail.jpeg26-Jun-2024/siesta_without_au CBiPh_Hex_PhSMeBro-Jørgensen, WilliamSiesta; 5.0.0-alpha-76-gf0a1dd915Geometry optimizationGGAPBE-----
thumbnail.jpeg26-Jun-2024/siesta_without_au AHex_cis_nBro-Jørgensen, WilliamSiesta; 5.0.0-alpha-76-gf0a1dd915Geometry optimizationGGAPBE-----
thumbnail.jpeg26-Jun-2024/siesta_without_au C_stilbBro-Jørgensen, WilliamSiesta; 5.0.0-alpha-76-gf0a1dd915-dirtyGeometry optimizationGGAPBE-----
thumbnail.jpeg26-Jun-2024/push_sequence 4Bro-Jørgensen, WilliamSiesta; 5.0.0-alpha-76-gf0a1dd915-dirtyGeometry optimizationGGAPBE-----
thumbnail.jpeg3-Jan-2024/EMACs/closed-shell mo2_niBro-Jørgensen, WilliamSiesta; 5.0.0-alpha-47-g7a406a0ec-dirtySingle pointGGAPBE-----
thumbnail.jpeg26-Jun-2024/gaussian_without_au/single_point_energy A_Stilb_cisBro-Jørgensen, WilliamGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM052XDEF2TZVP-2646.53555761; Eh
thumbnail.jpeg3-Jan-2024/EMACs/closed-shell mo2_feBro-Jørgensen, WilliamSiesta; 5.0.0-alpha-47-g7a406a0ec-dirtySingle pointGGAPBE-----
thumbnail.jpeg3-Jan-2024/EMACs/spin-polarized mo3_npoBro-Jørgensen, WilliamSiesta; 5.0.0-alpha-47-g7a406a0ec-dirtySingle pointGGAPBE-----
Results 121-130 of 195 (Search time: 0.003 seconds).