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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee07-ts-ec2-ec3/3t-tbujohnphos-6omee07-ts-ec2-ec3-orcasp 3t_tbujohnphos_6omee07_ts_ec2_ec3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2380.41628728; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee06-ec2-h2o/3t-tbujohnphos-6omee06-ec2-h2o-orcasp 3t_tbujohnphos_6omee06_ec2_h2o
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2380.42349533; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee05-ec2/3t-tbujohnphos-6omee05-ec2-orcasp 3t_tbujohnphos_6omee05_ec2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2304.17076586; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee02-ts-ecrxt-ec1/3t-tbujohnphos-6omee02-ts-ecrxt-ec1-opt 3t_tbujohnphos_6omee02_ts_ecrxt_ec1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2306.65457412; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee01-ecrxt/3t-tbujohnphos-6omee01-ecrxt-opt 3t_tbujohnphos_6omee01_ecrxt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2306.66954746; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee03-ec1/3t-tbujohnphos-6omee03-ec1-opt 3t_tbujohnphos_6omee03_ec1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2306.66422301; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome21-t4/3t-tbujohnphos-6ome21-t4-opt 3t_tbujohnphos_6ome21_t4
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1896.75887180; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee02-ts-ecrxt-ec1/3t-tbujohnphos-6omee02-ts-ecrxt-ec1-orcasp 3t_tbujohnphos_6omee02_ts_ecrxt_ec1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2304.10081755; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome20-ts-t3-t4/3t-tbujohnphos-6ome20-ts-t3-t4-orcasp 3t_tbujohnphos_6ome20_ts_t3_t4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1894.57586397; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee01-ecrxt/3t-tbujohnphos-6omee01-ecrxt-orcasp 3t_tbujohnphos_6omee01_ecrxt
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2304.12193920; Eh
Results 5251-5260 of 5821 (Search time: 0.007 seconds).
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Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2835
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF