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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 Cat | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -631.252139205; Eh | ||||
21-Jun-2019 | /M062X B2pin2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G** | -822.431040656; Eh | ||||
21-Jun-2019 | /M062X Prev2-model | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1014.93017883; Eh | ||||
21-Jun-2019 | /M062X benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G** | -383.593764879; Eh | ||||
21-Jun-2019 | /M062X React | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G** | -363.765332212; Eh | ||||
21-Jun-2019 | /M062X TS3CsB-O | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1446.02437164; Eh | ||||
21-Jun-2019 | /M062X Prev_benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1712.76660419; Eh | ||||
21-Jun-2019 | /M062X TS4C_B | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1446.03402131; Eh | ||||
21-Jun-2019 | /M062X TS4O_B | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1446.05569034; Eh | ||||
21-Jun-2019 | /M062X TS1_benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1712.72156680; Eh |
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