Browsing by Subject Cycloaddition
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Feb-2024 | A6 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3060.35402996; Eh | ||||
27-Feb-2024 | A7 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVDZ GEN | -3060.32274784; Eh | ||||
27-Feb-2024 | A8 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3804.30985174; Eh | ||||
27-Feb-2024 | A9 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3804.32948240; Eh | ||||
29-Jan-2024 | alpha_int_2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | ||||
29-Jan-2024 | alpha_int_3 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | ||||
29-Jan-2024 | alpha_int_4 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | ||||
29-Jan-2024 | alpha_ts_1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | ||||
29-Jan-2024 | alpha_ts_2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | ||||
27-Feb-2024 | B1 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.81185798; Eh | ||||
27-Feb-2024 | B2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.83792773; Eh | ||||
27-Feb-2024 | B3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.82902186; Eh | ||||
27-Feb-2024 | B4 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.85570528; Eh | ||||
27-Feb-2024 | B5 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.88619074; Eh | ||||
27-Feb-2024 | B6 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.91379696; Eh | ||||
29-Jan-2024 | beta_int_2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | ||||
29-Jan-2024 | beta_int_3 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | ||||
29-Jan-2024 | beta_int_4 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | ||||
29-Jan-2024 | beta_ts_1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | ||||
29-Jan-2024 | beta_ts_2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - |