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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 Prev2-model | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1014.93017883; Eh | |||
![]() | 21-Jun-2019 | /M062X Prev2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1712.79675375; Eh | |||
![]() | 21-Jun-2019 | /M062X Product | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -814.773438884; Eh | |||
![]() | 21-Jun-2019 | /M062X Cat_ | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1329.11139647; 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 Int3_Ni_B_OCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1446.03253789; Eh | |||
![]() | 21-Jun-2019 | /M062X Int2_Ni_B2Cs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1446.05452244; Eh | |||
![]() | 21-Jun-2019 | /M062X After_borylation | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -2141.01709319; Eh | |||
![]() | 21-Jun-2019 | /M062X Int2_Ni_BCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1446.04644462; Eh |
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