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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Mar-2021 | DCM_CO_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* 6-31G GEN | -113.310181110; Eh | ||||
11-Mar-2021 | TOL_metallocarbene6 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.27930916; Eh | ||||
11-Mar-2021 | TOL_metallocarbene7 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -2198.97560717; Eh | ||||
11-Mar-2021 | TOL_INTHOMO | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -2787.04601997; Eh | ||||
11-Mar-2021 | TOL_TSHOMO | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2787.03968098; Eh | ||||
11-Mar-2021 | TOL_pyrrolidinone3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) GEN | -365.308626735; Eh | ||||
11-Mar-2021 | TOL_azetidinone4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) GEN | -365.284841007; Eh | ||||
11-Mar-2021 | TOL_olefin5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) GEN | -730.590397992; Eh | ||||
11-Mar-2021 | TOL_TS5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.25881089; Eh | ||||
11-Mar-2021 | TOL_TS4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.25880215; Eh |
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- 3480 Gaussian
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