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. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion10 12_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.741373274; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion32 34_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.753053106; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion32 32_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.729826221; Eh | ||||
13-Feb-2023 | /neutral_H 11 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.270642918; Eh | ||||
13-Feb-2023 | /neutral_H 10 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.277076908; Eh | ||||
13-Feb-2023 | /neutral_H 13 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.264848432; Eh | ||||
13-Feb-2023 | /neutral_H 12 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.261720715; Eh | ||||
13-Feb-2023 | /neutral_SPh 35_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.84389110; Eh | ||||
13-Feb-2023 | /neutral_SPh 37_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.84459692; Eh | ||||
13-Feb-2023 | /neutral_SPh 35_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.84444476; Eh |
Results 61-70 of 147 (Search time: 0.001 seconds).
Discover
Subject
- 147 barbaralone
- 147 rearrangement
- 147 shapeshift
Method
- 147 RPBE1PBE