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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 A2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2368.80180085; Eh | ||||
3-Oct-2019 | /OPTFREQ A5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4655.31768091; Eh | ||||
3-Oct-2019 | /OPTFREQ B2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4655.26763460; Eh | ||||
3-Oct-2019 | /OPTFREQ A1 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2368.78402958; Eh | ||||
9-Feb-2023 | Compound5_2Li | montilla, marc | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3874.40798888; Eh | ||||
9-Feb-2023 | Compound3_2Li | montilla, marc | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3874.40213934; Eh | ||||
9-Feb-2023 | Compound3_1Li | montilla, marc | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3866.99685704; Eh | ||||
9-Feb-2023 | Compound6_1Li | montilla, marc | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3395.51738378; Eh | ||||
9-Feb-2023 | Compound6_2Li | montilla, marc | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3402.95733330; Eh | ||||
9-Feb-2023 | Compound4_1Li | montilla, marc | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3395.50925196; Eh |
Results 101-110 of 205 (Search time: 0.0 seconds).