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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Jan-2022 | /Starting_Materials/opt Co(DPEPhos)Cl2_doublet | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) 6-31G+(D) LANL2DZ GENECP | -3212.32069533; Eh | ||||
11-Apr-2021 | /Diels_Alder h9-mixm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -539.683222570; Eh | ||||
29-Jan-2018 | t8_nap | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3504.75318306; Eh | ||||
29-Jan-2018 | t9 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3197.69115875; Eh | ||||
29-Jan-2018 | t6 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -2735.73643139; Eh | ||||
29-Jan-2018 | t7 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3197.67630582; Eh | ||||
29-Jan-2018 | t8 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3197.69324563; Eh | ||||
11-Apr-2021 | /Diels_Alder add-ma9-bq-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -960.593371514; Eh | ||||
4-Jan-2022 | /Starting_Materials/opt Co(DPEPhos)Cl2 | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) 6-31G+(D) LANL2DZ GENECP | -3212.35141932; Eh | ||||
29-Jan-2018 | t2a_nap | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3077.72945598; 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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