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. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_TS0_aabb2_cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -5625.18364187; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_TS0_abbb_trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -5625.16797090; Eh | ||||
2-Mar-2023 | TS2C3(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -5896.38624344; Eh | ||||
2-Mar-2023 | TS3C4(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -6125.06389632; Eh | ||||
2-Mar-2023 | /substituent_effect TS3C4_OMe(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -6239.38299921; Eh | ||||
2-Mar-2023 | TS3C4(Q) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -6125.03094527; Eh | ||||
2-Mar-2023 | /substituent_effect TS3C4_CF3(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -6461.54629083; Eh | ||||
2-Mar-2023 | /substituent_effect TS3C4_OMe(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -6239.367556; Eh | ||||
2-Mar-2023 | TS0(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -4731.4625081; Eh | ||||
2-Mar-2023 | TS0(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -4731.46267273; Eh |
Results 1-10 of 65 (Search time: 0.002 seconds).
Discover
Subject