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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | /OPTFREQ TS_A5A6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4655.28782023; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_A4A5P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4655.25495329; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_B3A4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4655.23443593; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_A4A5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4655.26587507; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_A3A4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4655.27451617; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_C3A9 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3240.54298486; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_A7A8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4655.28590413; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_A1A2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2368.75661508; Eh | ||||
18-Oct-2023 | TSA10A11 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3804.33608762; Eh | ||||
18-Oct-2023 | TSA1A2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.79161163; Eh |
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- 125 Gaussian