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. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Aug-2020 | SiW11Ni-TS1-PCM | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4269.08859174; Eh | ||||
18-Aug-2020 | SiW11Ni-TS1-HSM | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4345.46237996; Eh | ||||
18-Aug-2020 | SiW11Fe-TS1-HSM | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4299.62079875; Eh | ||||
18-Aug-2020 | SiW11Fe-TS2-HSM | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4300.22548870; Eh | ||||
2-Mar-2023 | /substituent_effect TS3C4_CF3(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -6461.54629083; Eh | ||||
22-Aug-2022 | /COOEt/singlet TS5_COOEt_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.13735151; Eh | ||||
22-Aug-2022 | /COOEt/singlet TS6_COOEt_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.18643322; Eh | ||||
22-Aug-2022 | /COOEt/triplet TS7_COOEt_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.13547367; Eh | ||||
22-Aug-2022 | /COOEt/triplet TS6_COOEt_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.18176139; Eh | ||||
22-Aug-2022 | /COOEt/triplet TS5_COOEt_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.13915542; Eh |
Results 1-10 of 49 (Search time: 0.001 seconds).
Discover
Subject