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 | /3q-adjohnphos/3q-adjohnphos-21-t4 3q-adjohnphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.45716862; Eh | |||
 | 7-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-12-ts-rxt-t1 2h-pcy2tbu-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1808.42935244; Eh | |||
 | 7-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-10-ts-c3-c4 3o-tbubrettphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2364.11706234; Eh | |||
 | 6-Aug-2024 | /3l-tbumephos/3l-tbumephos-23-ts-c5-c6 3l-tbumephos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.69590888; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-05-c2 9a-cbujohnphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.78388549; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-02-ts-rxt-int1 unlig-pdoh2-02-ts-rxt-int1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.38893158; Eh | |||
 | 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-14-ts-t1-t2 3n-tbuxphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.60189872; Eh | |||
 | 6-Aug-2024 | /3h-ruphos/3h-ruphos-04-ts-c1-c2 3h-ruphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.56805457; Eh | |||
 | 6-Aug-2024 | /3f-davephos/3f-davephos-08-c3-boh3 3f-davephos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2320.25656897; Eh | |||
 | 6-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-26-t6 3o-tbubrettphos-26-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2613.32686142; Eh |
Results 1201-1210 of 5215 (Search time: 0.002 seconds).