Browsing by Subject Diels–Alder reaction
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Dec-2021 | int(2Aendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7641779; Eh | |||
 | 15-Dec-2021 | int(2Aexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7628332; Eh | |||
 | 3-Oct-2019 | PRODUCT_55_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.29394384; Eh | |||
 | 3-Oct-2019 | PRODUCT_55_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point TS | UB3LYP | - | -2785.28609242; Eh | |||
 | 3-Oct-2019 | PRODUCT_56d_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point TS | UB3LYP | - | -2785.26534028; Eh | |||
 | 3-Oct-2019 | PRODUCT_56d_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point TS | UB3LYP | - | -2785.25268520; Eh | |||
 | 3-Oct-2019 | PRODUCT_56f_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Minimum | UB3LYP | - | -2785.28238905; Eh | |||
 | 3-Oct-2019 | PRODUCT_56f_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.28167712; Eh | |||
 | 3-Oct-2019 | PRODUCT_66_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.26288383; Eh | |||
 | 3-Oct-2019 | PRODUCT_66_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.26422697; Eh | |||
 | 15-Dec-2021 | TS(1Aendo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7208415; Eh | |||
 | 15-Dec-2021 | TS(1Aendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7208415; Eh | |||
 | 15-Dec-2021 | TS(1Aendo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.6261746; Eh | |||
 | 15-Dec-2021 | TS(1Aexo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.719221; Eh | |||
 | 15-Dec-2021 | TS(1Aexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.719221; Eh | |||
 | 15-Dec-2021 | TS(1Aexo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | CC-PVTZ | -1769.60318767; Eh | |||
 | 15-Dec-2021 | TS(1Bendo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7252675; Eh | |||
 | 15-Dec-2021 | TS(1Bendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7252675; Eh | |||
 | 15-Dec-2021 | TS(1Bendo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.651224; Eh | |||
 | 15-Dec-2021 | TS(1Bexo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7319971; Eh |