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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Apr-2017 | /wB97xD phosphine | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -461.103298962; Eh | |||
| 18-Apr-2017 | /B3LYP 1Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1423.29631146; Eh | |||
| 18-Apr-2017 | /wB97xD B2nep2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -586.616132879; Eh | |||
| 18-Apr-2017 | /wB97xD Int1_1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -961.914571172; Eh | |||
| 18-Apr-2017 | /M06-2X NaFBOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -862.393278087; Eh | |||
| 18-Apr-2017 | /M06-2X BnepF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -393.200332028; Eh | |||
| 18-Apr-2017 | /B3LYP-D3 Cat | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1091.68701600; Eh | |||
| 18-Apr-2017 | /B3LYP TS-iso1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -962.099590965; Eh | |||
| 18-Apr-2017 | /B3LYP-D3 TS2_without_OPh_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1548.97918365; Eh | |||
| 18-Apr-2017 | /M06-2X phosphine | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -461.049678120; Eh |
Results 31-40 of 2349 (Search time: 0.001 seconds).