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 | /2j-ptbu3/2j-ptbu3-71-c2-naphboh2 2j-ptbu3-71-c2-naphboh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2212.41540067; Eh | |||
 | 6-Aug-2024 | /3e-cymephos/3e-cymephos-10-ts-c3-c4 3e-cymephos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1973.89875163; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-05-c2 9h-pme3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.58132459; Eh | |||
 | 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-84-lig 3n-tbuxphos-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1469.50736023; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-60-t3ob 3p-me4tbuxphos-60-t3ob-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2083.04687974; Eh | |||
 | 7-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-12-ts-rxt-t1 3q-adjohnphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2421.83321258; Eh | |||
 | 7-Aug-2024 | /3j-brettphos/3j-brettphos-18-t3-boh3 3j-brettphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2770.79775920; Eh | |||
 | 7-Aug-2024 | /3h-ruphos/3h-ruphos-02-ts-rxt-c1 3h-ruphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.31133297; Eh | |||
 | 6-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-13-t1 2i-ptbu2cy-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.15465202; Eh | |||
 | 6-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-20-ts-t3-t4 3m-tbudavephos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1913.87894414; Eh |
Results 1171-1180 of 5215 (Search time: 0.003 seconds).