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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /M062X Int3_Ni_B_CCs2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1446.07813275; Eh | ||||
21-Jun-2019 | /M062X Prev | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1712.77293481; Eh | ||||
21-Jun-2019 | /M062X TS2-model | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -2140.99843259; Eh | ||||
21-Jun-2019 | /M062X PrevN | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1692.92413127; Eh | ||||
21-Jun-2019 | /M062X Int3_Ni_B_CCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1446.05166896; Eh | ||||
21-Jun-2019 | /M062X PreProd_O_B | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1446.08894394; Eh | ||||
21-Jun-2019 | /M062X Int-Ni-pirrol | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1692.93133972; Eh | ||||
21-Jun-2019 | /M062X CsBCO3 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -694.963285289; Eh | ||||
21-Jun-2019 | /M062X Int1-Ni | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1014.95368414; Eh | ||||
21-Jun-2019 | /M062X Prev2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1712.79675375; Eh |
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