Browsing by Title
Showing results 194107 to 194126 of 317680
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Oct-2021 | 6c_iPrOH_iPrOH | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
31-Mar-2023 | 6Cl_MQOH_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -976.50409628; Eh | ||||
31-Mar-2023 | 6CN_MQOH_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -609.12783803; Eh | ||||
10-Nov-2022 | 6d | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -2546.14386913; Eh | ||||
31-Mar-2023 | 6F_MQOH_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -616.15051781; Eh | ||||
31-Mar-2023 | 6Me_MQOH_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -556.22243104; Eh | ||||
31-Mar-2023 | 6NO2_MQOH_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -721.41247045; Eh | ||||
31-Mar-2023 | 6OMe_MQOH_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -631.43856596; Eh | ||||
31-Mar-2023 | 6OMe_MQOH_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -631.44154548; Eh | ||||
24-Oct-2023 | 6oxy,_dir_Ag140_3fold_central_edges | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -379.00532604; eV | ||||
24-Oct-2023 | 6oxy,_dir_Ag140_6oxy_3fold_edges | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -379.01602115; eV | ||||
24-Oct-2023 | 6oxy,_dir_Ag140_6oxy_4fold | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -380.12314115; eV | ||||
2-Jul-2021 | 7 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
7-Jan-2021 | 7 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
7-Dec-2021 | 7 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | ||||
9-Jan-2024 | 7 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | -2726.96264; Eh | ||||
9-Jan-2024 | 7 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2727.024461; Eh | ||||
9-Jan-2024 | 7 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -3401.07109887; Eh | ||||
9-Jan-2024 | 7 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -3401.1347926; Eh | ||||
25-Aug-2021 | 7-alt2_conf2 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - |