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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Jan-2024 | TS-2 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -4391.04724772; Eh | ||||
16-Jan-2024 | TS-4 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -4391.06038698; Eh | ||||
16-Jan-2024 | TS-1 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -4391.04497809; Eh | ||||
8-Sep-2023 | absty-ts3 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | UPBE1PBE | 6-31+G(D,P) | -547.407545772; Eh | ||||
8-Sep-2023 | absty-ts1 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | UPBE1PBE | 6-31+G(D,P) | -547.407411741; Eh | ||||
8-Sep-2023 | absty-ts2 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | UPBE1PBE | 6-31+G(D,P) | -547.407403305; Eh | ||||
28-Mar-2024 | /benchmark TS1_pbe0 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) | -771.893751218; Eh | ||||
22-Apr-2024 | /protonated TS2B_T_protonated | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -3361.39988732; Eh | ||||
22-Apr-2024 | /protonated TS2A_T_protonated | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -3361.39051299; Eh |
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