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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Sep-2022 | TS-BC | Kojasoy, Volga | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) | -781.756806074; Eh | ||||
7-Sep-2022 | B2plus | Kojasoy, Volga | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -781.765889819; Eh | ||||
7-Sep-2022 | TS-AB | Kojasoy, Volga | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) | -781.727000316; Eh | ||||
7-Sep-2022 | Cplus | Kojasoy, Volga | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -781.760431239; Eh | ||||
7-Sep-2022 | 1 | Kojasoy, Volga | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -781.408844731; Eh | ||||
19-Jul-2023 | syn-a-ts | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2718.13663931; Eh | ||||
19-Jul-2023 | syn-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2718.17084141; Eh | ||||
19-Jul-2023 | syn-d | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -1632.75592916; Eh | ||||
19-Jul-2023 | syn-c-ts | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -1632.71743222; Eh | ||||
19-Jul-2023 | V | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -1181.84186710; Eh |
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- 159 Copper
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- 4 Noncovalent interactions
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- 218 Gaussian
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