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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 21-Jun-2019 | /B2O4(C2H4)2 tetraBCs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -657.862031635; Eh | |||
![]() | 21-Jun-2019 | /B2O4(C2H4)2 Prev | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1015.34203034; Eh | |||
![]() | 21-Jun-2019 | /B2O4(C2H4)2 TS1 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1015.33408349; Eh | |||
![]() | 21-Jun-2019 | /RealCat Prev2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1713.59295126; Eh | |||
![]() | 21-Jun-2019 | /RealCat TS1 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1713.55522412; Eh | |||
![]() | 21-Jun-2019 | /B2O4(C2H4)2 Int2-Ni-BCs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.42221503; Eh | |||
![]() | 21-Jun-2019 | /B2O4(C2H4)2 Int2-Ni-O | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.37938943; Eh | |||
![]() | 21-Jun-2019 | /B2O4(C2H4)2 Int3_Ni_B_C | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1269.55460524; Eh | |||
![]() | 21-Jun-2019 | /B2O4(C2H4)2 Int2-Ni-B2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1269.55678018; Eh | |||
![]() | 21-Jun-2019 | /RealCat TS2b2pin22 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2368.31511282; Eh |
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- 224 Nickel
- 152 Reaction mechanisms
- 104 Copper
- 96 Borylation
- 86 Halides
- 80 Benzofuran
- 80 Diboron activation
- 73 Structure-activity relationships
- 62 Alcohols
- 62 Aluminum
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