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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Feb-2024 | A9 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3804.32948240; Eh | ||||
27-Feb-2024 | A9 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3804.32948240; Eh | ||||
10-Apr-2024 | A9Prim | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVDZ | -1160.90166426; Eh | ||||
10-Apr-2024 | A9Prim_NEt3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1453.36887125; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A1 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3757.18041472; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2720.74715354; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2798.09478919; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A3P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -2798.09392815; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A3PA4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2798.07086484; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2798.14319775; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2875.53279231; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A5A6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2875.53069796; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2875.65058750; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2953.04513354; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2875.65659013; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ ACETYLENE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -77.3335540462; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1761.66938437; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B3B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -1761.64329326; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1761.69957637; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1839.09734586; Eh |