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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 C1 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -3240.56929301; Eh | ||||
3-Oct-2019 | /OPTFREQ C3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -3240.54336634; 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_B1B2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -4655.20541141; 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 DIYNE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -954.025450047; 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 A6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4655.30195826; Eh | ||||
3-Oct-2019 | /OPTFREQ B3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4655.25587066; Eh | ||||
3-Oct-2019 | /OPTFREQ CATALYST | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1414.66453140; Eh |
Results 171-180 of 185 (Search time: 0.0 seconds).