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 | /2g-pcy3/2g-pcy3-72-ts-c2-naphboh2-hc1 2g-pcy3-72-ts-c2-naphboh2-hc1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2443.99694434; Eh | |||
 | 6-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-08-c3-boh3 3p-me4tbuxphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2541.57637506; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-12-ts-rxt-t1 9h-pme3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.51594045; Eh | |||
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-20-ts-t3-t4 2f-pcpt3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.40544363; Eh | |||
 | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-03-c1 3c-phdavephos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2236.81576022; Eh | |||
 | 7-Aug-2024 | /2j-ptbu3/2j-ptbu3-47-oacu-ref 2j-ptbu3-47-oacu-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2795.60768274; Eh | |||
 | 7-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-50-cl-ref 3k-tbujohnphos-50-cl-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2515.24399829; Eh | |||
 | 7-Aug-2024 | /2j-ptbu3/2j-ptbu3-70-c2dim 2j-ptbu3-70-c2dim-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2803.75112695; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-09-c3 3p-me4tbuxphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2292.45534008; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-naphboh3 base-reactants-naphboh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -636.587303946; Eh |
Results 621-630 of 5215 (Search time: 0.003 seconds).