Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Oct-2023 | /PathB TSA4B4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | CC-PVDZ | -3487.86381304; Eh | ||||
25-Oct-2023 | /PathB B4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -3487.88706156; Eh | ||||
25-Oct-2023 | /TPP A3 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -4410.37992564; Eh | ||||
25-Oct-2023 | /TPP A1 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -4445.14534765; Eh | ||||
25-Oct-2023 | /TPP A4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -4410.37145570; Eh | ||||
25-Oct-2023 | /TPP A2 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -4331.83354702; Eh | ||||
25-Oct-2023 | /TPP PPh3 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -1035.75873982; Eh | ||||
25-Oct-2023 | /PathC TSC4C5 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | CC-PVDZ | -3487.86546197; Eh | ||||
25-Oct-2023 | /PathC TSA4C4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | CC-PVDZ | -3487.85960919; Eh | ||||
25-Oct-2023 | /PathC C5 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -3487.88344952; Eh |
Results 61-70 of 71 (Search time: 0.0 seconds).
Discover
Subject
Calculation type