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 | /3j-brettphos/3j-brettphos-19-t3 3j-brettphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2515.80233558; Eh | |||
 | 6-Aug-2024 | /3e-cymephos/3e-cymephos-04-ts-c1-c2 3e-cymephos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2151.96696236; Eh | |||
 | 6-Aug-2024 | /3l-tbumephos/3l-tbumephos-13-t1 3l-tbumephos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1997.40838949; Eh | |||
 | 6-Aug-2024 | /9g-pet3/9g-pet3-42-p1 9g-pet3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1744.78742953; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-naphh base-reactants-naphh-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -385.139916343; Eh | |||
 | 6-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-10-ts-c3-c4 3m-tbudavephos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1913.86992080; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-14-ts-t1-t2 2g-pcy3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.63249417; Eh | |||
 | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-21-t4 2h-pcy2tbu-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1630.81266343; Eh | |||
 | 6-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-11-c4 2i-ptbu2cy-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1553.59161466; Eh | |||
 | 6-Aug-2024 | /3h-ruphos/3h-ruphos-21-t4 3h-ruphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2319.94193537; Eh |
Results 1761-1770 of 5215 (Search time: 0.005 seconds).