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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-20-ts-t3-t4 3o-tbubrettphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2361.36967081; Eh | |||
 | 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-04-ts-c1-c2 9f-pcpr3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.92317571; Eh | |||
 | 6-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-18-t3-boh3 3o-tbubrettphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2613.32675275; Eh | |||
 | 7-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-41-p1-boh3 9c-etjohnphos-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2762.38081773; Eh | |||
 | 7-Aug-2024 | /2k-pad3/2k-pad3-16-t2-h2o 2k-pad3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.69264468; Eh | |||
 | 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-17-ts-t2-t3 9f-pcpr3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1608.80688250; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-48-c-ref 2j-ptbu3-48-c-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1092.95272977; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-07-ts-c2-c3 9h-pme3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1377.14294308; Eh | |||
 | 6-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-84-lig 3o-tbubrettphos-84-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1699.66178566; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-44-ts-t3-p1 3k-tbujohnphos-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2897.22128651; Eh |
Results 1551-1560 of 5215 (Search time: 0.001 seconds).