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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Oct-2023 | 3oxy,_dir_Ag140_3oxy_4fold_close | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -363.52908468; eV | |||
 | 24-Oct-2023 | 3oxy,_dir_Ag140_3oxy_4fold_inline | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -363.41503212; eV | |||
 | 9-Jan-2024 | 3prime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -1471.5853731; Eh | |||
 | 9-Jan-2024 | 3prime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1471.6251518; Eh | |||
 | 9-Jan-2024 | 3prime_catalyst | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GEN | -2727.00428422; Eh | |||
 | 9-Jan-2024 | 3prime_catalyst | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2727.0666908; Eh | |||
 | 9-Jan-2024 | 3primeprime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | -1471.5861066; Eh | |||
 | 9-Jan-2024 | 3primeprime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) GEN | -1471.6243199; Eh | |||
 | 16-Mar-2021 | 3tsI_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - | |||
 | 16-Mar-2021 | 3tsII_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - | |||
 | 8-Jun-2022 | /3x3 3x3-1L | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -1151.37962247; Eh | |||
| 8-Jun-2022 | /3x3 3x3-1L | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -1151.37962247; Eh | |||
| 8-Jun-2022 | /3x3 3x3-2L_AB | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -2302.81799857; Eh | |||
| 8-Jun-2022 | /3x3 3x3-2L_AB | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -2302.81799857; Eh | |||
| 8-Jun-2022 | /3x3 3x3-3L_ABA | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -3454.25895737; Eh | |||
| 8-Jun-2022 | /3x3 3x3-3L_ABA | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -3454.25895737; Eh | |||
| 8-Jun-2022 | /3x3 3x3-3L_ABC | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -3454.25774036; Eh | |||
| 8-Jun-2022 | /3x3 3x3-3L_ABC | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -3454.25774036; Eh | |||
 | 10-Nov-2022 | 4 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1335.43048978; Eh | |||
 | 1-Apr-2022 | 4 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -781.456436981; Eh |