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 | /2i-ptbu2cy/2i-ptbu2cy-04-ts-c1-c2 2i-ptbu2cy-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.14086752; Eh | |||
 | 7-Aug-2024 | /3g-sphos/3g-sphos-16-t2-h2o 3g-sphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2417.70820517; Eh | |||
 | 7-Aug-2024 | /3g-sphos/3g-sphos-05-c2 3g-sphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2341.43136048; Eh | |||
 | 6-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-25-ts-t5-t6 3o-tbubrettphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2613.28694467; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-23-ts-c5-c6 3k-tbujohnphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.25555993; Eh | |||
 | 6-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-06-c2-h2o 3o-tbubrettphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2613.35174444; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-84-lig 3d-cyjohnphos-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1271.28951267; Eh | |||
 | 6-Aug-2024 | /base-catalysis/base-catalysis-10-ts-naphbpinoh-ts0 base-catalysis-10-ts-naphbpinoh-ts0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -870.740309703; Eh | |||
 | 7-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-40-ts-t2-p1 3d-cyjohnphos-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3385.27945297; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-16-t2-h2o 9a-cbujohnphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2032.05967748; Eh |
Results 701-710 of 5215 (Search time: 0.003 seconds).