Browsing by Title
Showing results 193869 to 193888 of 317680
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Jun-2022 | /4x4 4x4-3L_ABA | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -5518.99289394; Eh | ||||
8-Jun-2022 | /4x4 4x4-3L_ABA | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -5518.99289394; Eh | ||||
8-Jun-2022 | /4x4 4x4-4L_ABAB | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -7358.69495517; Eh | ||||
8-Jun-2022 | /4x4 4x4-4L_ABAB | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -7358.69495517; Eh | ||||
10-Nov-2022 | 5 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1335.45218513; Eh | ||||
7-Jan-2021 | 5 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | ||||
7-Dec-2021 | 5 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | ||||
9-Jan-2024 | 5 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -2363.11116346; Eh | ||||
9-Jan-2024 | 5 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2363.1654884; Eh | ||||
9-Jan-2024 | 5 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | -3037.2205512; Eh | ||||
9-Jan-2024 | 5 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -3037.2773261; Eh | ||||
23-Jan-2024 | 5 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -592.909047460; Eh | ||||
10-Nov-2022 | 5-7a | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -3546.22280205; Eh | ||||
10-Nov-2022 | 5-7b | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -4496.24369569; Eh | ||||
25-Aug-2021 | 5-alt_conf_1 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
25-Aug-2021 | 5-alt_conf_14 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
25-Aug-2021 | 5-alt_conf_2 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
25-Aug-2021 | 5-alt_conf_3 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
25-Aug-2021 | 5-alt_conf_4 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
25-Aug-2021 | 5-alt_conf_7 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - |