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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 21-Jun-2019 | /Pirrol TS1 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1693.68728913; Eh | |||
![]() | 21-Jun-2019 | /Pinacolato Prev2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1015.37081629; Eh | |||
![]() | 21-Jun-2019 | /Kioto Project After_TS2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1827.40096556; Eh | |||
![]() | 21-Jun-2019 | /Kioto Project Int1-Niiso2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1015.36798111; Eh | |||
![]() | 21-Jun-2019 | /RealCat Cat_ | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1329.73785248; Eh | |||
![]() | 21-Jun-2019 | /RealCat TS2b2pin22 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2368.31511282; Eh | |||
![]() | 21-Jun-2019 | /RealCat TS2b2nep2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2289.63823558; Eh | |||
![]() | 21-Jun-2019 | /RealCat cat_simple | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -857.786295162; Eh | |||
![]() | 21-Jun-2019 | /Pirrol React | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -363.930274508; Eh | |||
![]() | 21-Jun-2019 | /Pinacolato TS3CsB-O | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1446.73342512; Eh |
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