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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Jun-2022 | /4x4 4x4-1L | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -1839.59608261; Eh | |||
| 8-Jun-2022 | /4x4 4x4-1L | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -1839.59608261; Eh | |||
| 8-Jun-2022 | /4x4 4x4-2L_AB | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -3679.29206825; Eh | |||
| 8-Jun-2022 | /4x4 4x4-2L_AB | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -3679.29206825; 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 4x4-3L_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) | - | |||
| 23-Jan-2024 | 5 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -592.909047460; Eh | |||
 | 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 | |||
| 21-Apr-2024 | 5 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1980.96508875; 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) | - |