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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Dec-2021 | H | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 30-Jan-2021 | H | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
 | 4-Apr-2022 | H | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | 0.00000000000; Eh | |||
 | 9-Nov-2022 | /H 1b | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1674.33287748; Eh | |||
 | 9-Feb-2023 | /H 1b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) | -1674.37997476; Eh | |||
 | 9-Nov-2022 | /H 2b | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1674.37262456; Eh | |||
 | 9-Feb-2023 | /H 2b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) | -1674.41787937; Eh | |||
 | 9-Nov-2022 | /H INT1b | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1674.31677719; Eh | |||
 | 9-Feb-2023 | /H INT1b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) | -1674.36348823; Eh | |||
 | 9-Nov-2022 | /H TS1b | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1674.31084116; Eh | |||
 | 9-Feb-2023 | /H TS1b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D,P) | -1674.34433399; Eh | |||
 | 9-Nov-2022 | /H TS2b | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1674.29807767; Eh | |||
 | 9-Feb-2023 | /H TS2b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D,P) | -1674.34433399; Eh | |||
 | 26-Feb-2023 | H-Styr(NO)_complex_(Charged,_(FeC48N5H44O5)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | RB3LYP | GENECP | -2629.40106458; Eh | |||
| 26-Feb-2023 | H-Styr(NO)_complex_(FeC48N5H44O5)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UB3LYP | GENECP | -2629.60327614; Eh | |||
| 26-Feb-2023 | H-Styr_(FeC48N4H44O4Cl) | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UB3LYP | GENECP | -2959.92857973; Eh | |||
| 26-Feb-2023 | H-Tyra(NO)_complex_(Charged,_FeC50N7H50O5)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | RB3LYP | GENECP | -2818.79870665; Eh | |||
| 26-Feb-2023 | H-Tyra(NO)_complex_(FeC50N7H50O5)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | GENECP | -2819.04262968; Eh | |||
| 26-Feb-2023 | H-Tyra_(FeC50N6H50O4Cl)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | GENECP | -3149.33980667; Eh | |||
| 26-Feb-2023 | H-Tyros(NO)_complex_(Charged,_FeC52N7H50O9)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | RB3LYP | GENECP | -3196.05679276; Eh |