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 | /2k-pad3/2k-pad3-11-c4 2k-pad3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2171.02038842; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-05-int2 unlig-pdoh2-05-int2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.07745528; Eh | |||
 | 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-13-t1 9f-pcpr3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.50654304; Eh | |||
 | 6-Aug-2024 | /3l-tbumephos/3l-tbumephos-09-c3 3l-tbumephos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.69250502; Eh | |||
 | 6-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-02-ts-rxt-c1 3r-adbrettphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.10253387; Eh | |||
 | 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-23-ts-c5-c6 3b-phjohnphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2179.53010725; Eh | |||
 | 6-Aug-2024 | /3j-brettphos/3j-brettphos-02-ts-rxt-c1 3j-brettphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2691.42294972; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-54-cw-ref 3d-cyjohnphos-54-cw-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1626.35220086; Eh | |||
 | 6-Aug-2024 | /3g-sphos/3g-sphos-21-t4 3g-sphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2163.21908336; Eh | |||
 | 7-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-17-ts-t2-t3 2h-pcy2tbu-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.73521843; Eh |
Results 1581-1590 of 5215 (Search time: 0.001 seconds).