Browsing by Author Prasad, Supreeth
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Jun-2022 | 1a | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -673.300930621; Eh | ||||
17-Jun-2022 | 2a | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -689.511327030; Eh | ||||
17-Jun-2022 | 3aa | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1092.40444869; Eh | ||||
30-May-2022 | AcOH | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | DEF2SVP | -228.914750822; Eh | ||||
5-Jun-2022 | acoh | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -228.914751060; Eh | ||||
30-May-2022 | Arene | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | DEF2SVP | -479.045285911; Eh | ||||
5-Jun-2022 | c3-product | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1146.55257259; Eh | ||||
5-Jun-2022 | c4-product | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1146.55301935; Eh | ||||
31-May-2022 | C6H5F | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -331.251442169; Eh | ||||
30-May-2022 | Catalyst | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -728.618374221; Eh | ||||
17-Jun-2022 | catalyst | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -2229.24529310; Eh | ||||
31-May-2022 | CF4 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -437.275206757; Eh | ||||
5-Jun-2022 | Cu_RingOpeningTS | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -2520.93621261; Eh | ||||
5-Jun-2022 | Cu_RingOpeningTS-irc | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | DEF2SVP | -2520.87246482; Eh | ||||
5-Jun-2022 | Cu_RingOpeningTS-IRC-P | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2520.94800318; Eh | ||||
5-Jun-2022 | Cu_RingOpeningTS-IRC-P-noAcOH | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2291.98368317; Eh | ||||
5-Jun-2022 | Cu_RingOpeningTS-IRC-R | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2520.97690286; Eh | ||||
5-Jun-2022 | Cu_RingOpeningTS-quartet-R | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2520.91069623; Eh | ||||
5-Jun-2022 | cuoac2 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2097.03547352; Eh | ||||
5-Jun-2022 | cyclopropanol | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -423.896130327; Eh |