Browsing by Author Kojasoy, Volga
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Jan-2021 | 9 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | 6-31G(D) | - | ||||
9-Jan-2021 | 9-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | 6-31G(D) | - | ||||
9-Jan-2021 | A | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
4-Apr-2022 | A | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -836.552072461; Eh | ||||
9-Jan-2021 | A-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
9-Jan-2021 | A_ | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
9-Jan-2021 | A_-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
4-Apr-2022 | A_p | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -438.496083613; Eh | ||||
19-Jul-2023 | allyltrimethylstannane | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -450.874572246; Eh | ||||
9-Jan-2021 | Anti-4a | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
9-Jan-2021 | Anti-4a-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | 6-31G(D) | - | ||||
9-Jan-2021 | Anti-4a-b_ | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
9-Jan-2021 | Anti-4a_ | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
19-Jul-2023 | anti-a-ts | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2718.15701882; Eh | ||||
19-Jul-2023 | anti-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2718.18876555; Eh | ||||
19-Jul-2023 | anti-c-ts | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -1632.72807883; Eh | ||||
19-Jul-2023 | anti-d | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -1632.76606380; Eh | ||||
7-Sep-2022 | Aplus | Kojasoy, Volga | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -781.750637674; Eh | ||||
9-Jan-2021 | B | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
4-Apr-2022 | B | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -835.981661421; Eh |