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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Apr-2017 | /M06-2X 1Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1422.92095120; Eh | ||||
18-Apr-2017 | /M06-2X Int2_2_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1155.21472491; Eh | ||||
18-Apr-2017 | /M06-2X TS1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -961.758810942; Eh | ||||
18-Apr-2017 | /M06-2X BnepF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -393.200332028; Eh | ||||
18-Apr-2017 | /M06-2X NaOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -469.140307082; Eh | ||||
18-Apr-2017 | /M06-2X NaF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -262.109393011; Eh | ||||
18-Apr-2017 | /M06-2X TS2_without_OPh_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1548.43182484; Eh | ||||
18-Apr-2017 | /M06-2X TS2_with_OPh_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1855.37897623; Eh | ||||
18-Apr-2017 | /M06-2X TS2_with_OPh_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -2316.42199221; Eh | ||||
18-Apr-2017 | /M06-2X 1Int_trans_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1422.93270057; Eh |
Results 11-20 of 247 (Search time: 0.002 seconds).