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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /Pinacolato PPh3 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -1036.54135440; Eh | ||||
21-Jun-2019 | /Pinacolato Int3_Ni_B_CCs2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1446.78402288; Eh | ||||
21-Jun-2019 | /Pinacolato TS4after2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1446.79026117; Eh | ||||
21-Jun-2019 | /Pinacolato TS4-after | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1446.79207287; Eh | ||||
21-Jun-2019 | /Pinacolato benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -383.762669728; Eh | ||||
21-Jun-2019 | /Pinacolato Prev_benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1713.56545359; Eh | ||||
21-Jul-2017 | Int4ce | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.03084519; Eh | ||||
21-Jul-2017 | Int4df | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.02903150; Eh | ||||
21-Jul-2017 | Int4c | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.03883991; Eh | ||||
21-Jul-2017 | Int8c_and_Int9c | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.09034617; Eh |
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Subject
- 896 Homogeneous catalysis
- 598 Carbon dioxide fixation
- 567 Reaction mechanisms
- 483 DFT
- 437 Alcohols
- 424 Aluminum
- 424 Cyclic carbonates
- 424 Epoxy-alcohols
- 424 Glycidol
- 424 IR spectroscopy
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