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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 | ||||
5-Jul-2023 | H | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | -7963.60184020; Eh | ||||
29-Aug-2023 | H | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -4610.58680997; 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 | ||||
24-Jul-2023 | H-_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -0.44561699; Eh | ||||
24-Jul-2023 | H-_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -0.49607210; Eh | ||||
24-Jul-2023 | H-_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -0.62131075; Eh | ||||
24-Jul-2023 | H-_mecn_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -0.63573796; 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 |