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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Jun-2019 | /OPTFREQ TS_A3A4P_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4020.08106480; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B4_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -5007.22654435; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B3B4_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -5007.15867776; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B3B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -5007.17861027; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -5007.24180452; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -5007.20770040; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4929.84383327; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A8_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4048.23111339; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A9_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -5084.67135100; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A8P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3011.71319329; Eh |
Results 71-80 of 423 (Search time: 0.001 seconds).