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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-07-ts-c2-c3/3n-cymephos-07-ts-c2-c3-orcasp 3n-cymephos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2225.89444691; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-57-koh-ref/3h-ptbu3-57-koh-ref-orcasp 3h-ptbu3-57-koh-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1767.05144947; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn21-t4/3t-tbujohnphos-6cn21-t4-orcasp 3t_tbujohnphos_6cn21_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.38527657; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee06-ec2-h2o/3t-tbujohnphos-6omee06-ec2-h2o-opt 3t_tbujohnphos_6omee06_ec2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2383.02125621; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn12-ts-rxt-t1/3h-ptbu3-6cn12-ts-rxt-t1-opt 3h_ptbu3_6cn12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.92710167; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-20-ts-t3-t4/9a-cbujohnphos-20-ts-t3-t4-opt 9a-cbujohnphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1779.97471470; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-12-ts-rxt-t1/9g-pet3-12-ts-rxt-t1-opt 9g-pet3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1418.48045686; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-02-ts-rxt-c1/3p-sphos-02-ts-rxt-c1-opt 3p-sphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2341.36311658; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome01-rxt/3h-ptbu3-6ome01-rxt-opt 3h_ptbu3_6ome01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.18258371; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-76-t5ob-1h2o/3y-me4tbuxphos-76-t5ob-1h2o-orcasp 3y-me4tbuxphos-76-t5ob-1h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2156.91494062; Eh |
Results 4191-4200 of 5927 (Search time: 0.007 seconds).