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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | 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 | 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 | ||||
19-Jul-2023 | II | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2267.26826547; 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 |
Results 1-10 of 10 (Search time: 0.001 seconds).